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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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/R1203-2D-ed4bd21a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1203-2D-ed4bd21a/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: _.........((((........))))............................................................................................................._ chain: 1: _.................(..............................................................................................)....................._ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 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: 39, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63 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: 69, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 89 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: 25, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 14, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 111, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 115 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: 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: 17, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 112 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: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (S_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: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (S_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: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (S_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: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 3505.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3505.571795 (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: 4045.364 (S_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: -931.002206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.002206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.168151 (E_RNA) where: Base-Base interactions energy: -717.072 where: short stacking energy: -294.837 Base-Backbone interact. energy: 1.364 local terms energy: -351.460467 where: bonds (distance) C4'-P energy: -80.239 bonds (distance) P-C4' energy: -79.968 flat angles C4'-P-C4' energy: -82.061 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 136.166 (S_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: -805.150811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.150811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.209187 (E_RNA) where: Base-Base interactions energy: -587.807 where: short stacking energy: -255.453 Base-Backbone interact. energy: -3.148 local terms energy: -362.254401 where: bonds (distance) C4'-P energy: -81.030 bonds (distance) P-C4' energy: -82.302 flat angles C4'-P-C4' energy: -79.580 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 148.058 (S_DIST_RNA) chem. 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: -693.961129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.961129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.858215 (E_RNA) where: Base-Base interactions energy: -555.377 where: short stacking energy: -239.077 Base-Backbone interact. energy: -1.292 local terms energy: -328.188848 where: bonds (distance) C4'-P energy: -80.039 bonds (distance) P-C4' energy: -91.519 flat angles C4'-P-C4' energy: -81.184 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 190.897 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -690.305620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.305620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.206234 (E_RNA) where: Base-Base interactions energy: -543.649 where: short stacking energy: -219.344 Base-Backbone interact. energy: 1.205 local terms energy: -321.762957 where: bonds (distance) C4'-P energy: -73.214 bonds (distance) P-C4' energy: -81.398 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 173.901 (S_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: -821.023989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.023989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.151356 (E_RNA) where: Base-Base interactions energy: -611.284 where: short stacking energy: -254.717 Base-Backbone interact. energy: 0.750 local terms energy: -309.616405 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -80.492 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 99.127 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -776.003345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.003345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.101172 (E_RNA) where: Base-Base interactions energy: -589.602 where: short stacking energy: -234.605 Base-Backbone interact. energy: -2.347 local terms energy: -295.153087 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -79.297 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 111.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -697.550974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.550974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.021343 (E_RNA) where: Base-Base interactions energy: -508.250 where: short stacking energy: -216.878 Base-Backbone interact. energy: -2.071 local terms energy: -296.700429 where: bonds (distance) C4'-P energy: -71.547 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 109.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -608.217075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.217075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.139128 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -188.790 Base-Backbone interact. energy: 0.964 local terms energy: -276.630470 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -73.639 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 89.922 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -750.338186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.338186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.745362 (E_RNA) where: Base-Base interactions energy: -564.005 where: short stacking energy: -224.256 Base-Backbone interact. energy: 1.709 local terms energy: -247.449495 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 59.407 (S_DIST_RNA) chem. 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: -613.207379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.207379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.810122 (E_RNA) where: Base-Base interactions energy: -451.317 where: short stacking energy: -195.068 Base-Backbone interact. energy: 0.655 local terms energy: -257.148428 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 94.603 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1067.562833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.562833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.404653 (E_RNA) where: Base-Base interactions energy: -815.441 where: short stacking energy: -326.821 Base-Backbone interact. energy: -0.997 local terms energy: -353.966424 where: bonds (distance) C4'-P energy: -75.813 bonds (distance) P-C4' energy: -72.525 flat angles C4'-P-C4' energy: -81.665 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: 102.842 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -979.799441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.799441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.226800 (E_RNA) where: Base-Base interactions energy: -718.084 where: short stacking energy: -276.942 Base-Backbone interact. energy: -1.237 local terms energy: -371.906172 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -82.425 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 111.427 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -855.625546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.625546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.413052 (E_RNA) where: Base-Base interactions energy: -611.524 where: short stacking energy: -274.340 Base-Backbone interact. energy: 0.243 local terms energy: -340.131918 where: bonds (distance) C4'-P energy: -78.152 bonds (distance) P-C4' energy: -78.584 flat angles C4'-P-C4' energy: -87.556 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 95.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1025.993205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.993205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.960925 (E_RNA) where: Base-Base interactions energy: -747.132 where: short stacking energy: -308.758 Base-Backbone interact. energy: -0.688 local terms energy: -357.141447 where: bonds (distance) C4'-P energy: -74.768 bonds (distance) P-C4' energy: -85.619 flat angles C4'-P-C4' energy: -75.705 flat angles P-C4'-P energy: -45.677 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: 78.968 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -828.899126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.899126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.570353 (E_RNA) where: Base-Base interactions energy: -608.492 where: short stacking energy: -254.382 Base-Backbone interact. energy: -0.720 local terms energy: -313.359123 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -84.389 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 93.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -927.785197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.785197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.003896 (E_RNA) where: Base-Base interactions energy: -694.530 where: short stacking energy: -286.079 Base-Backbone interact. energy: -2.018 local terms energy: -305.455615 where: bonds (distance) C4'-P energy: -75.527 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 74.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -931.544353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.544353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.871095 (E_RNA) where: Base-Base interactions energy: -660.690 where: short stacking energy: -267.776 Base-Backbone interact. energy: 0.210 local terms energy: -309.391281 where: bonds (distance) C4'-P energy: -80.863 bonds (distance) P-C4' energy: -69.426 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 38.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -983.769819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.769819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.449568 (E_RNA) where: Base-Base interactions energy: -726.102 where: short stacking energy: -294.984 Base-Backbone interact. energy: 8.097 local terms energy: -301.444539 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -71.220 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: 35.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -788.046492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.046492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.931815 (E_RNA) where: Base-Base interactions energy: -547.924 where: short stacking energy: -210.888 Base-Backbone interact. energy: 0.894 local terms energy: -281.901768 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 40.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -730.392963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.392963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.843374 (E_RNA) where: Base-Base interactions energy: -558.651 where: short stacking energy: -233.597 Base-Backbone interact. energy: -0.665 local terms energy: -267.527420 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -66.044 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 96.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1128.122938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.122938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.297078 (E_RNA) where: Base-Base interactions energy: -855.352 where: short stacking energy: -353.871 Base-Backbone interact. energy: -2.723 local terms energy: -374.222142 where: bonds (distance) C4'-P energy: -82.094 bonds (distance) P-C4' energy: -82.482 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: 104.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1105.235434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.235434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.772338 (E_RNA) where: Base-Base interactions energy: -837.901 where: short stacking energy: -320.156 Base-Backbone interact. energy: -1.520 local terms energy: -349.350717 where: bonds (distance) C4'-P energy: -73.034 bonds (distance) P-C4' energy: -79.832 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: 83.537 (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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1196.455618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.455618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.779257 (E_RNA) where: Base-Base interactions energy: -887.933 where: short stacking energy: -364.707 Base-Backbone interact. energy: 0.246 local terms energy: -363.091604 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -83.975 flat angles C4'-P-C4' energy: -80.596 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -78.015 Dist. restrs. and SS energy: 54.324 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -946.304998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.728558 (E_RNA) where: Base-Base interactions energy: -659.237 where: short stacking energy: -259.312 Base-Backbone interact. energy: -3.370 local terms energy: -337.122107 where: bonds (distance) C4'-P energy: -73.304 bonds (distance) P-C4' energy: -82.183 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 53.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1072.725984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.725984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.229967 (E_RNA) where: Base-Base interactions energy: -760.000 where: short stacking energy: -299.663 Base-Backbone interact. energy: 0.607 local terms energy: -357.837464 where: bonds (distance) C4'-P energy: -83.444 bonds (distance) P-C4' energy: -88.903 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 44.504 (S_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: -931.501245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.501245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.478690 (E_RNA) where: Base-Base interactions energy: -692.930 where: short stacking energy: -269.832 Base-Backbone interact. energy: 0.412 local terms energy: -316.960439 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -72.473 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 77.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1103.084528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.084528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.750536 (E_RNA) where: Base-Base interactions energy: -817.646 where: short stacking energy: -344.847 Base-Backbone interact. energy: 2.256 local terms energy: -322.360700 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -75.402 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 34.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -951.052693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.052693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.844607 (E_RNA) where: Base-Base interactions energy: -689.088 where: short stacking energy: -285.436 Base-Backbone interact. energy: 1.916 local terms energy: -314.672089 where: bonds (distance) C4'-P energy: -71.556 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: 50.792 (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: 4 Temperature: 1.300000 Total energy: -937.791369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.791369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.488427 (E_RNA) where: Base-Base interactions energy: -640.388 where: short stacking energy: -253.018 Base-Backbone interact. energy: -1.697 local terms energy: -324.403493 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -80.227 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 28.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -851.013391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.013391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.738313 (E_RNA) where: Base-Base interactions energy: -630.742 where: short stacking energy: -254.957 Base-Backbone interact. energy: 2.061 local terms energy: -277.057725 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -72.614 flat angles C4'-P-C4' energy: -70.666 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 54.725 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1141.832106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.832106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.037895 (E_RNA) where: Base-Base interactions energy: -862.461 where: short stacking energy: -344.184 Base-Backbone interact. energy: -0.750 local terms energy: -382.826252 where: bonds (distance) C4'-P energy: -82.090 bonds (distance) P-C4' energy: -93.223 flat angles C4'-P-C4' energy: -88.976 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -77.795 Dist. restrs. and SS energy: 104.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1238.704503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.704503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.135043 (E_RNA) where: Base-Base interactions energy: -909.849 where: short stacking energy: -358.276 Base-Backbone interact. energy: -0.322 local terms energy: -392.964043 where: bonds (distance) C4'-P energy: -83.120 bonds (distance) P-C4' energy: -81.631 flat angles C4'-P-C4' energy: -88.740 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -81.993 Dist. restrs. and SS energy: 64.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1091.122571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.122571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.395072 (E_RNA) where: Base-Base interactions energy: -797.826 where: short stacking energy: -308.968 Base-Backbone interact. energy: -2.453 local terms energy: -356.116233 where: bonds (distance) C4'-P energy: -77.704 bonds (distance) P-C4' energy: -81.966 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 65.273 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1116.040228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.040228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.826908 (E_RNA) where: Base-Base interactions energy: -819.156 where: short stacking energy: -324.819 Base-Backbone interact. energy: -1.870 local terms energy: -339.801028 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -93.364 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 44.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -992.675314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.675314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.053199 (E_RNA) where: Base-Base interactions energy: -722.872 where: short stacking energy: -282.070 Base-Backbone interact. energy: 1.362 local terms energy: -317.543549 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -80.628 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 46.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1221.883058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.883058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.590552 (E_RNA) where: Base-Base interactions energy: -884.591 where: short stacking energy: -344.842 Base-Backbone interact. energy: -2.782 local terms energy: -362.217391 where: bonds (distance) C4'-P energy: -89.730 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -89.619 Dist. restrs. and SS energy: 27.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -938.243386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.243386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.050488 (E_RNA) where: Base-Base interactions energy: -698.770 where: short stacking energy: -264.255 Base-Backbone interact. energy: -1.367 local terms energy: -314.913217 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 76.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1002.994351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.994351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.988797 (E_RNA) where: Base-Base interactions energy: -727.134 where: short stacking energy: -286.056 Base-Backbone interact. energy: 0.943 local terms energy: -320.798048 where: bonds (distance) C4'-P energy: -73.775 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -79.184 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: 43.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -966.902405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.902405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.200955 (E_RNA) where: Base-Base interactions energy: -701.758 where: short stacking energy: -269.202 Base-Backbone interact. energy: 2.903 local terms energy: -305.346629 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -72.255 flat angles C4'-P-C4' energy: -70.693 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 37.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -898.732789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.732789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.890386 (E_RNA) where: Base-Base interactions energy: -642.744 where: short stacking energy: -240.549 Base-Backbone interact. energy: -0.694 local terms energy: -307.452649 where: bonds (distance) C4'-P energy: -77.472 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: 52.158 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1323.770951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.770951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.167183 (E_RNA) where: Base-Base interactions energy: -981.985 where: short stacking energy: -364.960 Base-Backbone interact. energy: -2.180 local terms energy: -390.001864 where: bonds (distance) C4'-P energy: -73.999 bonds (distance) P-C4' energy: -84.690 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 50.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1127.735186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.735186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.410993 (E_RNA) where: Base-Base interactions energy: -860.168 where: short stacking energy: -325.115 Base-Backbone interact. energy: -3.450 local terms energy: -362.792694 where: bonds (distance) C4'-P energy: -84.194 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -85.602 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: 98.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1211.995295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.995295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.522228 (E_RNA) where: Base-Base interactions energy: -869.761 where: short stacking energy: -350.292 Base-Backbone interact. energy: -1.512 local terms energy: -369.248480 where: bonds (distance) C4'-P energy: -77.059 bonds (distance) P-C4' energy: -81.408 flat angles C4'-P-C4' energy: -83.855 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -80.857 Dist. restrs. and SS energy: 28.527 (S_DIST_RNA) chem. 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: -1196.212664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.212664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.564853 (E_RNA) where: Base-Base interactions energy: -895.922 where: short stacking energy: -337.370 Base-Backbone interact. energy: -1.427 local terms energy: -361.215762 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: 62.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1285.227900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.227900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.987150 (E_RNA) where: Base-Base interactions energy: -925.805 where: short stacking energy: -362.135 Base-Backbone interact. energy: -1.083 local terms energy: -381.099247 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -78.847 flat angles C4'-P-C4' energy: -84.945 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: 22.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -964.944287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.944287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.409772 (E_RNA) where: Base-Base interactions energy: -685.217 where: short stacking energy: -278.239 Base-Backbone interact. energy: 1.672 local terms energy: -329.864968 where: bonds (distance) C4'-P energy: -81.727 bonds (distance) P-C4' energy: -74.693 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: 48.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1116.939177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.939177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.524403 (E_RNA) where: Base-Base interactions energy: -807.411 where: short stacking energy: -326.940 Base-Backbone interact. energy: -2.661 local terms energy: -343.452438 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -70.491 flat angles C4'-P-C4' energy: -73.487 flat angles P-C4'-P energy: -53.355 tors. eta vs tors. theta energy: -81.253 Dist. restrs. and SS energy: 36.585 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -963.832752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.832752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.274917 (E_RNA) where: Base-Base interactions energy: -702.622 where: short stacking energy: -288.546 Base-Backbone interact. energy: 0.174 local terms energy: -308.826526 where: bonds (distance) C4'-P energy: -82.099 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 47.442 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1020.880555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.880555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.235980 (E_RNA) where: Base-Base interactions energy: -732.346 where: short stacking energy: -280.829 Base-Backbone interact. energy: 1.108 local terms energy: -314.998462 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 25.355 (S_DIST_RNA) chem. 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: -965.139628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.139628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.744202 (E_RNA) where: Base-Base interactions energy: -701.541 where: short stacking energy: -275.508 Base-Backbone interact. energy: 0.116 local terms energy: -295.318717 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 31.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1368.479207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.479207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.446441 (E_RNA) where: Base-Base interactions energy: -991.196 where: short stacking energy: -390.995 Base-Backbone interact. energy: -1.776 local terms energy: -418.474354 where: bonds (distance) C4'-P energy: -84.692 bonds (distance) P-C4' energy: -83.164 flat angles C4'-P-C4' energy: -94.796 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -100.807 Dist. restrs. and SS energy: 42.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1274.377747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.377747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.873859 (E_RNA) where: Base-Base interactions energy: -909.709 where: short stacking energy: -360.490 Base-Backbone interact. energy: -2.053 local terms energy: -392.111699 where: bonds (distance) C4'-P energy: -89.634 bonds (distance) P-C4' energy: -80.699 flat angles C4'-P-C4' energy: -87.674 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -83.476 Dist. restrs. and SS energy: 29.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1133.459828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.459828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.976559 (E_RNA) where: Base-Base interactions energy: -845.236 where: short stacking energy: -344.855 Base-Backbone interact. energy: -3.553 local terms energy: -377.188294 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -84.350 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -88.535 Dist. restrs. and SS energy: 92.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1274.515952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.515952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.607051 (E_RNA) where: Base-Base interactions energy: -914.990 where: short stacking energy: -352.281 Base-Backbone interact. energy: 1.768 local terms energy: -384.384765 where: bonds (distance) C4'-P energy: -84.047 bonds (distance) P-C4' energy: -81.064 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -90.871 Dist. restrs. and SS energy: 23.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1173.369535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.369535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.568938 (E_RNA) where: Base-Base interactions energy: -876.627 where: short stacking energy: -340.856 Base-Backbone interact. energy: -1.864 local terms energy: -360.077489 where: bonds (distance) C4'-P energy: -75.631 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 65.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1241.135697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.135697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.035566 (E_RNA) where: Base-Base interactions energy: -898.569 where: short stacking energy: -355.983 Base-Backbone interact. energy: -0.829 local terms energy: -371.636711 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -78.487 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -85.730 Dist. restrs. and SS energy: 29.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1023.011619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.011619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.931244 (E_RNA) where: Base-Base interactions energy: -712.825 where: short stacking energy: -297.993 Base-Backbone interact. energy: -0.277 local terms energy: -363.828869 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -89.826 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -74.607 Dist. restrs. and SS energy: 53.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1058.716477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.716477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.548689 (E_RNA) where: Base-Base interactions energy: -780.411 where: short stacking energy: -304.038 Base-Backbone interact. energy: -1.224 local terms energy: -310.914023 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -76.233 Dist. restrs. and SS energy: 33.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1013.965931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.965931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.077341 (E_RNA) where: Base-Base interactions energy: -757.483 where: short stacking energy: -306.310 Base-Backbone interact. energy: 5.086 local terms energy: -309.680201 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 48.111 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1092.860448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.860448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.533732 (E_RNA) where: Base-Base interactions energy: -802.667 where: short stacking energy: -304.919 Base-Backbone interact. energy: 0.389 local terms energy: -311.256000 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -67.411 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: 20.673 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1359.937404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.937404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.352701 (E_RNA) where: Base-Base interactions energy: -996.849 where: short stacking energy: -392.739 Base-Backbone interact. energy: 0.051 local terms energy: -412.554030 where: bonds (distance) C4'-P energy: -90.007 bonds (distance) P-C4' energy: -91.506 flat angles C4'-P-C4' energy: -84.543 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -87.798 Dist. restrs. and SS energy: 49.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1292.488884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.488884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.546877 (E_RNA) where: Base-Base interactions energy: -916.659 where: short stacking energy: -364.719 Base-Backbone interact. energy: -1.952 local terms energy: -392.935708 where: bonds (distance) C4'-P energy: -83.317 bonds (distance) P-C4' energy: -82.741 flat angles C4'-P-C4' energy: -77.582 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -97.360 Dist. restrs. and SS energy: 19.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1344.277939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.277939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.582559 (E_RNA) where: Base-Base interactions energy: -971.495 where: short stacking energy: -371.307 Base-Backbone interact. energy: -1.024 local terms energy: -389.063444 where: bonds (distance) C4'-P energy: -82.582 bonds (distance) P-C4' energy: -81.635 flat angles C4'-P-C4' energy: -89.157 flat angles P-C4'-P energy: -53.673 tors. eta vs tors. theta energy: -82.016 Dist. restrs. and SS energy: 17.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1147.813086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.813086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.035493 (E_RNA) where: Base-Base interactions energy: -864.018 where: short stacking energy: -332.358 Base-Backbone interact. energy: -2.364 local terms energy: -365.653556 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -78.237 Dist. restrs. and SS energy: 84.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1258.495560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.495560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.866537 (E_RNA) where: Base-Base interactions energy: -919.473 where: short stacking energy: -363.447 Base-Backbone interact. energy: 3.877 local terms energy: -370.271345 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -89.119 Dist. restrs. and SS energy: 27.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1097.104134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.104134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.215999 (E_RNA) where: Base-Base interactions energy: -851.102 where: short stacking energy: -319.301 Base-Backbone interact. energy: 1.688 local terms energy: -312.801345 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 65.112 (S_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: 8 Temperature: 1.200000 Total energy: -1090.154130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.154130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.607871 (E_RNA) where: Base-Base interactions energy: -764.478 where: short stacking energy: -316.299 Base-Backbone interact. energy: -1.329 local terms energy: -346.800428 where: bonds (distance) C4'-P energy: -74.364 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: 22.454 (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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -988.025710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.025710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.759388 (E_RNA) where: Base-Base interactions energy: -716.613 where: short stacking energy: -295.749 Base-Backbone interact. energy: 0.260 local terms energy: -310.406730 where: bonds (distance) C4'-P energy: -74.136 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 38.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1188.237984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.237984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.487526 (E_RNA) where: Base-Base interactions energy: -861.983 where: short stacking energy: -340.534 Base-Backbone interact. energy: -2.844 local terms energy: -330.660187 where: bonds (distance) C4'-P energy: -64.896 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -74.367 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -81.511 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1013.832670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.832670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.532619 (E_RNA) where: Base-Base interactions energy: -746.738 where: short stacking energy: -299.572 Base-Backbone interact. energy: 1.409 local terms energy: -311.204065 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -80.152 Dist. restrs. and SS energy: 42.700 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1359.244663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.244663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.591249 (E_RNA) where: Base-Base interactions energy: -1007.191 where: short stacking energy: -401.373 Base-Backbone interact. energy: -1.588 local terms energy: -392.812333 where: bonds (distance) C4'-P energy: -75.334 bonds (distance) P-C4' energy: -76.196 flat angles C4'-P-C4' energy: -88.316 flat angles P-C4'-P energy: -59.896 tors. eta vs tors. theta energy: -93.071 Dist. restrs. and SS energy: 42.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1382.498432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.498432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.242858 (E_RNA) where: Base-Base interactions energy: -999.347 where: short stacking energy: -381.284 Base-Backbone interact. energy: -1.979 local terms energy: -399.917279 where: bonds (distance) C4'-P energy: -73.881 bonds (distance) P-C4' energy: -83.691 flat angles C4'-P-C4' energy: -83.025 flat angles P-C4'-P energy: -66.393 tors. eta vs tors. theta energy: -92.926 Dist. restrs. and SS energy: 18.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1291.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.651122 (E_RNA) where: Base-Base interactions energy: -933.614 where: short stacking energy: -375.148 Base-Backbone interact. energy: -2.099 local terms energy: -376.938190 where: bonds (distance) C4'-P energy: -82.883 bonds (distance) P-C4' energy: -77.582 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -95.815 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1329.564898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.564898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.262556 (E_RNA) where: Base-Base interactions energy: -962.689 where: short stacking energy: -388.311 Base-Backbone interact. energy: -0.939 local terms energy: -387.633979 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -85.830 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -104.078 Dist. restrs. and SS energy: 21.698 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1135.406698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.406698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.165374 (E_RNA) where: Base-Base interactions energy: -836.250 where: short stacking energy: -328.133 Base-Backbone interact. energy: -2.212 local terms energy: -377.703139 where: bonds (distance) C4'-P energy: -84.907 bonds (distance) P-C4' energy: -73.662 flat angles C4'-P-C4' energy: -79.955 flat angles P-C4'-P energy: -58.351 tors. eta vs tors. theta energy: -80.828 Dist. restrs. and SS energy: 80.759 (S_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: 9 Temperature: 1.150000 Total energy: -1167.136920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.136920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.966865 (E_RNA) where: Base-Base interactions energy: -841.933 where: short stacking energy: -318.142 Base-Backbone interact. energy: 2.814 local terms energy: -352.847624 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -89.421 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: 24.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1039.509325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.509325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.745245 (E_RNA) where: Base-Base interactions energy: -768.496 where: short stacking energy: -280.331 Base-Backbone interact. energy: 5.939 local terms energy: -314.187400 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 37.236 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1212.468095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.468095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.291067 (E_RNA) where: Base-Base interactions energy: -890.364 where: short stacking energy: -351.312 Base-Backbone interact. energy: 1.186 local terms energy: -352.113000 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -70.849 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -93.333 Dist. restrs. and SS energy: 28.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1030.153382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.153382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.073334 (E_RNA) where: Base-Base interactions energy: -754.182 where: short stacking energy: -313.605 Base-Backbone interact. energy: -3.968 local terms energy: -299.923197 where: bonds (distance) C4'-P energy: -73.589 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 27.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -985.827160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.827160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.782240 (E_RNA) where: Base-Base interactions energy: -722.387 where: short stacking energy: -273.268 Base-Backbone interact. energy: -3.389 local terms energy: -308.006586 where: bonds (distance) C4'-P energy: -73.183 bonds (distance) P-C4' energy: -72.079 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 47.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1436.269785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.269785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.881355 (E_RNA) where: Base-Base interactions energy: -1036.501 where: short stacking energy: -404.080 Base-Backbone interact. energy: -1.657 local terms energy: -412.722857 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -85.301 flat angles C4'-P-C4' energy: -90.455 flat angles P-C4'-P energy: -63.129 tors. eta vs tors. theta energy: -101.199 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1352.496437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.496437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.548927 (E_RNA) where: Base-Base interactions energy: -986.702 where: short stacking energy: -383.912 Base-Backbone interact. energy: -2.810 local terms energy: -397.036703 where: bonds (distance) C4'-P energy: -81.753 bonds (distance) P-C4' energy: -77.466 flat angles C4'-P-C4' energy: -87.497 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -96.609 Dist. restrs. and SS energy: 34.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1397.314659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.314659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.081664 (E_RNA) where: Base-Base interactions energy: -1019.134 where: short stacking energy: -391.376 Base-Backbone interact. energy: 3.009 local terms energy: -386.956014 where: bonds (distance) C4'-P energy: -76.134 bonds (distance) P-C4' energy: -76.036 flat angles C4'-P-C4' energy: -83.922 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -94.080 Dist. restrs. and SS energy: 5.767 (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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1279.343088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.343088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.816967 (E_RNA) where: Base-Base interactions energy: -901.506 where: short stacking energy: -352.876 Base-Backbone interact. energy: -1.769 local terms energy: -391.541217 where: bonds (distance) C4'-P energy: -86.120 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -56.430 tors. eta vs tors. theta energy: -83.691 Dist. restrs. and SS energy: 15.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1295.014717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.014717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.061592 (E_RNA) where: Base-Base interactions energy: -931.163 where: short stacking energy: -377.706 Base-Backbone interact. energy: 4.062 local terms energy: -387.960636 where: bonds (distance) C4'-P energy: -69.907 bonds (distance) P-C4' energy: -83.376 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -63.077 tors. eta vs tors. theta energy: -94.943 Dist. restrs. and SS energy: 20.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1071.917967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.917967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.798935 (E_RNA) where: Base-Base interactions energy: -791.588 where: short stacking energy: -329.647 Base-Backbone interact. energy: -0.373 local terms energy: -334.838099 where: bonds (distance) C4'-P energy: -71.323 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -84.372 Dist. restrs. and SS energy: 54.881 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1321.704166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.704166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.189741 (E_RNA) where: Base-Base interactions energy: -988.072 where: short stacking energy: -402.840 Base-Backbone interact. energy: -0.263 local terms energy: -351.855065 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -85.023 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -105.107 Dist. restrs. and SS energy: 18.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1090.847024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.847024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.634976 (E_RNA) where: Base-Base interactions energy: -769.803 where: short stacking energy: -311.151 Base-Backbone interact. energy: -0.930 local terms energy: -348.902318 where: bonds (distance) C4'-P energy: -77.708 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -81.482 Dist. restrs. and SS energy: 28.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1072.813854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.813854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.193245 (E_RNA) where: Base-Base interactions energy: -779.372 where: short stacking energy: -295.162 Base-Backbone interact. energy: -2.862 local terms energy: -310.959473 where: bonds (distance) C4'-P energy: -71.671 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 20.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -946.768177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.768177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.226036 (E_RNA) where: Base-Base interactions energy: -708.827 where: short stacking energy: -279.595 Base-Backbone interact. energy: -2.333 local terms energy: -267.065575 where: bonds (distance) C4'-P energy: -79.346 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 31.458 (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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1437.488772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.488772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.495817 (E_RNA) where: Base-Base interactions energy: -1029.613 where: short stacking energy: -398.813 Base-Backbone interact. energy: -3.393 local terms energy: -418.489858 where: bonds (distance) C4'-P energy: -87.833 bonds (distance) P-C4' energy: -82.870 flat angles C4'-P-C4' energy: -86.717 flat angles P-C4'-P energy: -64.084 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: 14.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1473.396535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.396535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.303924 (E_RNA) where: Base-Base interactions energy: -1051.637 where: short stacking energy: -431.701 Base-Backbone interact. energy: -3.138 local terms energy: -428.529018 where: bonds (distance) C4'-P energy: -91.880 bonds (distance) P-C4' energy: -83.173 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -59.640 tors. eta vs tors. theta energy: -118.101 Dist. restrs. and SS energy: 9.907 (S_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: 11 Temperature: 1.000000 Total energy: -1353.193693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.193693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.704882 (E_RNA) where: Base-Base interactions energy: -1003.343 where: short stacking energy: -375.996 Base-Backbone interact. energy: 0.813 local terms energy: -379.174532 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -86.491 flat angles C4'-P-C4' energy: -88.357 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -92.406 Dist. restrs. and SS energy: 28.511 (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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1325.498238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.498238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.805955 (E_RNA) where: Base-Base interactions energy: -963.845 where: short stacking energy: -395.624 Base-Backbone interact. energy: 0.032 local terms energy: -384.992935 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -87.667 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -98.066 Dist. restrs. and SS energy: 23.308 (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: 11 Temperature: 1.100000 Total energy: -1209.673075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.673075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.647021 (E_RNA) where: Base-Base interactions energy: -872.032 where: short stacking energy: -352.346 Base-Backbone interact. energy: -2.469 local terms energy: -354.146173 where: bonds (distance) C4'-P energy: -82.127 bonds (distance) P-C4' energy: -73.014 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -90.197 Dist. restrs. and SS energy: 18.974 (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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1356.598137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.589179 (E_RNA) where: Base-Base interactions energy: -982.305 where: short stacking energy: -386.901 Base-Backbone interact. energy: -4.460 local terms energy: -388.823834 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -74.050 flat angles C4'-P-C4' energy: -86.724 flat angles P-C4'-P energy: -52.308 tors. eta vs tors. theta energy: -104.195 Dist. restrs. and SS energy: 18.991 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1072.556168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.556168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.612232 (E_RNA) where: Base-Base interactions energy: -775.589 where: short stacking energy: -296.208 Base-Backbone interact. energy: 1.582 local terms energy: -339.605796 where: bonds (distance) C4'-P energy: -69.744 bonds (distance) P-C4' energy: -75.987 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -80.339 Dist. restrs. and SS energy: 41.056 (S_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: 11 Temperature: 1.250000 Total energy: -1125.366731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.366731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.433433 (E_RNA) where: Base-Base interactions energy: -805.515 where: short stacking energy: -333.989 Base-Backbone interact. energy: -3.973 local terms energy: -334.945610 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -83.595 flat angles P-C4'-P energy: -57.973 tors. eta vs tors. theta energy: -90.117 Dist. restrs. and SS energy: 19.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1046.419930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.419930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.810674 (E_RNA) where: Base-Base interactions energy: -760.430 where: short stacking energy: -286.418 Base-Backbone interact. energy: -0.236 local terms energy: -323.144558 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: 37.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1069.221893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.318990 (E_RNA) where: Base-Base interactions energy: -772.852 where: short stacking energy: -315.841 Base-Backbone interact. energy: -2.091 local terms energy: -323.376378 where: bonds (distance) C4'-P energy: -70.146 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: 29.097 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1497.842764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.842764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.282260 (E_RNA) where: Base-Base interactions energy: -1065.657 where: short stacking energy: -431.674 Base-Backbone interact. energy: 0.905 local terms energy: -442.530195 where: bonds (distance) C4'-P energy: -80.727 bonds (distance) P-C4' energy: -86.543 flat angles C4'-P-C4' energy: -95.584 flat angles P-C4'-P energy: -62.675 tors. eta vs tors. theta energy: -117.001 Dist. restrs. and SS energy: 9.439 (S_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: 12 Temperature: 0.950000 Total energy: -1420.978788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.978788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.244590 (E_RNA) where: Base-Base interactions energy: -1023.299 where: short stacking energy: -401.681 Base-Backbone interact. energy: -2.081 local terms energy: -412.865184 where: bonds (distance) C4'-P energy: -76.603 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -95.552 flat angles P-C4'-P energy: -63.877 tors. eta vs tors. theta energy: -98.487 Dist. restrs. and SS energy: 17.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1343.546004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.546004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.243721 (E_RNA) where: Base-Base interactions energy: -966.909 where: short stacking energy: -385.037 Base-Backbone interact. energy: -2.722 local terms energy: -400.612346 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -79.748 flat angles C4'-P-C4' energy: -95.961 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -91.749 Dist. restrs. and SS energy: 26.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1351.054405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.054405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.284998 (E_RNA) where: Base-Base interactions energy: -987.290 where: short stacking energy: -379.912 Base-Backbone interact. energy: -2.304 local terms energy: -381.690359 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -84.943 flat angles C4'-P-C4' energy: -85.514 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -94.234 Dist. restrs. and SS energy: 20.231 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1392.887744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.887744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.995397 (E_RNA) where: Base-Base interactions energy: -995.086 where: short stacking energy: -407.365 Base-Backbone interact. energy: 2.380 local terms energy: -409.290202 where: bonds (distance) C4'-P energy: -83.709 bonds (distance) P-C4' energy: -79.205 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -52.254 tors. eta vs tors. theta energy: -107.516 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1210.431024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.431024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.761274 (E_RNA) where: Base-Base interactions energy: -870.189 where: short stacking energy: -360.522 Base-Backbone interact. energy: -0.935 local terms energy: -359.637229 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -79.365 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -88.349 Dist. restrs. and SS energy: 20.330 (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: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1196.062253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.062253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.598741 (E_RNA) where: Base-Base interactions energy: -854.799 where: short stacking energy: -360.444 Base-Backbone interact. energy: 3.905 local terms energy: -366.705048 where: bonds (distance) C4'-P energy: -67.135 bonds (distance) P-C4' energy: -74.403 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -53.974 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: 21.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1060.618765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.618765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.217832 (E_RNA) where: Base-Base interactions energy: -789.369 where: short stacking energy: -341.205 Base-Backbone interact. energy: -1.992 local terms energy: -318.857585 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -82.731 Dist. restrs. and SS energy: 49.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1122.353823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.527362 (E_RNA) where: Base-Base interactions energy: -817.305 where: short stacking energy: -335.028 Base-Backbone interact. energy: 3.033 local terms energy: -344.254844 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -83.756 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -85.071 Dist. restrs. and SS energy: 36.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1001.062454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.062454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.224230 (E_RNA) where: Base-Base interactions energy: -727.283 where: short stacking energy: -283.301 Base-Backbone interact. energy: -3.439 local terms energy: -303.501400 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 33.162 (S_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: 13 Temperature: 0.900000 Total energy: -1510.324550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.324550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.340244 (E_RNA) where: Base-Base interactions energy: -1074.649 where: short stacking energy: -440.247 Base-Backbone interact. energy: -0.934 local terms energy: -441.757587 where: bonds (distance) C4'-P energy: -78.138 bonds (distance) P-C4' energy: -86.051 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -69.172 tors. eta vs tors. theta energy: -115.970 Dist. restrs. and SS energy: 7.016 (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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1403.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.825945 (E_RNA) where: Base-Base interactions energy: -1004.717 where: short stacking energy: -400.838 Base-Backbone interact. energy: -3.084 local terms energy: -409.024456 where: bonds (distance) C4'-P energy: -80.768 bonds (distance) P-C4' energy: -86.607 flat angles C4'-P-C4' energy: -89.307 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -94.631 Dist. restrs. and SS energy: 13.622 (S_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: 13 Temperature: 1.000000 Total energy: -1342.972259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.972259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.910297 (E_RNA) where: Base-Base interactions energy: -977.475 where: short stacking energy: -360.536 Base-Backbone interact. energy: -1.202 local terms energy: -390.232693 where: bonds (distance) C4'-P energy: -79.148 bonds (distance) P-C4' energy: -84.285 flat angles C4'-P-C4' energy: -88.936 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -88.959 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1483.306526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.306526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.652188 (E_RNA) where: Base-Base interactions energy: -1076.215 where: short stacking energy: -433.497 Base-Backbone interact. energy: 2.289 local terms energy: -422.726031 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -82.923 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -63.630 tors. eta vs tors. theta energy: -124.172 Dist. restrs. and SS energy: 13.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1348.706429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.706429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.584087 (E_RNA) where: Base-Base interactions energy: -989.057 where: short stacking energy: -397.358 Base-Backbone interact. energy: -1.151 local terms energy: -376.375840 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -53.187 tors. eta vs tors. theta energy: -98.705 Dist. restrs. and SS energy: 17.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1231.577158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.577158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.048912 (E_RNA) where: Base-Base interactions energy: -900.483 where: short stacking energy: -353.721 Base-Backbone interact. energy: -1.675 local terms energy: -344.891286 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: 15.472 (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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1197.763000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.113425 (E_RNA) where: Base-Base interactions energy: -852.018 where: short stacking energy: -361.087 Base-Backbone interact. energy: -3.571 local terms energy: -373.523989 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -74.578 flat angles C4'-P-C4' energy: -84.477 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -86.832 Dist. restrs. and SS energy: 31.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1136.834143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.834143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.196665 (E_RNA) where: Base-Base interactions energy: -823.714 where: short stacking energy: -334.747 Base-Backbone interact. energy: -2.389 local terms energy: -329.094079 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -78.203 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 18.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1082.784076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.784076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.193392 (E_RNA) where: Base-Base interactions energy: -799.310 where: short stacking energy: -323.516 Base-Backbone interact. energy: -0.492 local terms energy: -323.391326 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 40.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1057.907693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.907693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.013328 (E_RNA) where: Base-Base interactions energy: -790.173 where: short stacking energy: -308.892 Base-Backbone interact. energy: 3.169 local terms energy: -302.009199 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 31.106 (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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1518.669187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.669187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.067816 (E_RNA) where: Base-Base interactions energy: -1090.874 where: short stacking energy: -450.760 Base-Backbone interact. energy: 1.359 local terms energy: -434.552594 where: bonds (distance) C4'-P energy: -80.172 bonds (distance) P-C4' energy: -82.205 flat angles C4'-P-C4' energy: -98.409 flat angles P-C4'-P energy: -58.877 tors. eta vs tors. theta energy: -114.890 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1399.832889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.832889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.473485 (E_RNA) where: Base-Base interactions energy: -984.479 where: short stacking energy: -390.613 Base-Backbone interact. energy: -1.772 local terms energy: -428.221742 where: bonds (distance) C4'-P energy: -82.352 bonds (distance) P-C4' energy: -84.462 flat angles C4'-P-C4' energy: -97.130 flat angles P-C4'-P energy: -65.983 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: 14.641 (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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1485.894054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.894054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.629994 (E_RNA) where: Base-Base interactions energy: -1055.541 where: short stacking energy: -400.579 Base-Backbone interact. energy: -1.541 local terms energy: -439.547849 where: bonds (distance) C4'-P energy: -77.238 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -101.194 flat angles P-C4'-P energy: -65.154 tors. eta vs tors. theta energy: -116.335 Dist. restrs. and SS energy: 10.736 (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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1307.622674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.622674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.849883 (E_RNA) where: Base-Base interactions energy: -962.570 where: short stacking energy: -370.239 Base-Backbone interact. energy: -1.203 local terms energy: -365.076253 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -81.573 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -92.260 Dist. restrs. and SS energy: 21.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1331.510670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.510670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.678834 (E_RNA) where: Base-Base interactions energy: -983.595 where: short stacking energy: -388.202 Base-Backbone interact. energy: -2.901 local terms energy: -359.182832 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -71.776 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -102.009 Dist. restrs. and SS energy: 14.168 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1212.836683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.836683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.494853 (E_RNA) where: Base-Base interactions energy: -860.925 where: short stacking energy: -352.300 Base-Backbone interact. energy: 0.907 local terms energy: -370.476838 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -72.944 flat angles C4'-P-C4' energy: -90.204 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: 17.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1212.254931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.254931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.017006 (E_RNA) where: Base-Base interactions energy: -892.640 where: short stacking energy: -373.309 Base-Backbone interact. energy: -3.991 local terms energy: -340.386014 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -83.652 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -95.925 Dist. restrs. and SS energy: 24.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1145.736011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.736011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.253720 (E_RNA) where: Base-Base interactions energy: -835.846 where: short stacking energy: -325.992 Base-Backbone interact. energy: -2.960 local terms energy: -320.447281 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -75.155 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: 13.518 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1165.239176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.239176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.484359 (E_RNA) where: Base-Base interactions energy: -868.482 where: short stacking energy: -339.228 Base-Backbone interact. energy: 4.473 local terms energy: -326.475278 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: 25.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1014.962469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.962469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.906753 (E_RNA) where: Base-Base interactions energy: -761.756 where: short stacking energy: -291.801 Base-Backbone interact. energy: 0.875 local terms energy: -288.026276 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: 33.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1537.097950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.097950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.601092 (E_RNA) where: Base-Base interactions energy: -1090.387 where: short stacking energy: -459.031 Base-Backbone interact. energy: 0.221 local terms energy: -457.434660 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -93.166 flat angles C4'-P-C4' energy: -101.314 flat angles P-C4'-P energy: -63.501 tors. eta vs tors. theta energy: -125.447 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1534.765501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.765501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.644141 (E_RNA) where: Base-Base interactions energy: -1092.291 where: short stacking energy: -442.361 Base-Backbone interact. energy: -2.121 local terms energy: -457.232214 where: bonds (distance) C4'-P energy: -76.160 bonds (distance) P-C4' energy: -94.377 flat angles C4'-P-C4' energy: -97.016 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -131.383 Dist. restrs. and SS energy: 16.879 (S_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: 15 Temperature: 1.000000 Total energy: -1424.238531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.238531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.978930 (E_RNA) where: Base-Base interactions energy: -1022.510 where: short stacking energy: -403.235 Base-Backbone interact. energy: 0.461 local terms energy: -417.929350 where: bonds (distance) C4'-P energy: -76.607 bonds (distance) P-C4' energy: -81.852 flat angles C4'-P-C4' energy: -93.883 flat angles P-C4'-P energy: -59.879 tors. eta vs tors. theta energy: -105.709 Dist. restrs. and SS energy: 15.740 (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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1318.679630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.679630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.368525 (E_RNA) where: Base-Base interactions energy: -964.595 where: short stacking energy: -376.370 Base-Backbone interact. energy: -0.766 local terms energy: -371.007916 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -72.207 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -59.133 tors. eta vs tors. theta energy: -87.939 Dist. restrs. and SS energy: 17.689 (S_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: 15 Temperature: 1.100000 Total energy: -1319.420503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.420503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.193524 (E_RNA) where: Base-Base interactions energy: -926.079 where: short stacking energy: -378.909 Base-Backbone interact. energy: 3.320 local terms energy: -416.434266 where: bonds (distance) C4'-P energy: -75.994 bonds (distance) P-C4' energy: -86.025 flat angles C4'-P-C4' energy: -84.667 flat angles P-C4'-P energy: -66.775 tors. eta vs tors. theta energy: -102.972 Dist. restrs. and SS energy: 19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1198.401557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.401557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.975556 (E_RNA) where: Base-Base interactions energy: -869.136 where: short stacking energy: -343.750 Base-Backbone interact. energy: -2.633 local terms energy: -352.206781 where: bonds (distance) C4'-P energy: -73.676 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: 25.574 (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: 15 Temperature: 1.200000 Total energy: -1198.458496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.458496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.824882 (E_RNA) where: Base-Base interactions energy: -847.039 where: short stacking energy: -351.018 Base-Backbone interact. energy: 0.159 local terms energy: -374.944145 where: bonds (distance) C4'-P energy: -78.535 bonds (distance) P-C4' energy: -83.133 flat angles C4'-P-C4' energy: -71.154 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -87.222 Dist. restrs. and SS energy: 23.366 (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: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1157.784448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.784448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.477370 (E_RNA) where: Base-Base interactions energy: -841.564 where: short stacking energy: -337.942 Base-Backbone interact. energy: 0.195 local terms energy: -343.108094 where: bonds (distance) C4'-P energy: -60.592 bonds (distance) P-C4' energy: -76.151 flat angles C4'-P-C4' energy: -87.857 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: 26.693 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1197.183621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.183621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.644629 (E_RNA) where: Base-Base interactions energy: -890.253 where: short stacking energy: -354.371 Base-Backbone interact. energy: -0.793 local terms energy: -331.598626 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -88.418 Dist. restrs. and SS energy: 25.461 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1107.600937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.600937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.914987 (E_RNA) where: Base-Base interactions energy: -784.829 where: short stacking energy: -310.103 Base-Backbone interact. energy: 0.963 local terms energy: -337.048033 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -80.778 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: 13.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1589.045068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.045068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.496059 (E_RNA) where: Base-Base interactions energy: -1136.226 where: short stacking energy: -451.193 Base-Backbone interact. energy: -1.770 local terms energy: -466.499992 where: bonds (distance) C4'-P energy: -88.173 bonds (distance) P-C4' energy: -89.051 flat angles C4'-P-C4' energy: -97.144 flat angles P-C4'-P energy: -68.965 tors. eta vs tors. theta energy: -123.166 Dist. restrs. and SS energy: 15.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1534.191266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.191266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.159044 (E_RNA) where: Base-Base interactions energy: -1103.645 where: short stacking energy: -449.546 Base-Backbone interact. energy: -3.341 local terms energy: -433.172738 where: bonds (distance) C4'-P energy: -83.720 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -96.072 flat angles P-C4'-P energy: -55.587 tors. eta vs tors. theta energy: -122.773 Dist. restrs. and SS energy: 5.968 (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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1438.709422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.709422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.072915 (E_RNA) where: Base-Base interactions energy: -1039.490 where: short stacking energy: -435.815 Base-Backbone interact. energy: 1.800 local terms energy: -422.382497 where: bonds (distance) C4'-P energy: -85.928 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -89.611 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -108.840 Dist. restrs. and SS energy: 21.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1343.401658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.401658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.898284 (E_RNA) where: Base-Base interactions energy: -958.864 where: short stacking energy: -379.014 Base-Backbone interact. energy: -1.784 local terms energy: -393.249752 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -103.942 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1368.160043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.160043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.764309 (E_RNA) where: Base-Base interactions energy: -997.228 where: short stacking energy: -383.923 Base-Backbone interact. energy: 2.530 local terms energy: -385.066348 where: bonds (distance) C4'-P energy: -82.290 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -87.290 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -100.368 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: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1244.703377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.703377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.179984 (E_RNA) where: Base-Base interactions energy: -887.264 where: short stacking energy: -346.152 Base-Backbone interact. energy: -3.237 local terms energy: -368.678435 where: bonds (distance) C4'-P energy: -72.441 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -84.031 flat angles P-C4'-P energy: -57.026 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 14.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1206.737484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.737484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.488430 (E_RNA) where: Base-Base interactions energy: -839.439 where: short stacking energy: -339.700 Base-Backbone interact. energy: -3.061 local terms energy: -387.989331 where: bonds (distance) C4'-P energy: -79.741 bonds (distance) P-C4' energy: -68.047 flat angles C4'-P-C4' energy: -91.951 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: 23.751 (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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1149.967779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.967779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.402889 (E_RNA) where: Base-Base interactions energy: -835.634 where: short stacking energy: -344.104 Base-Backbone interact. energy: 2.859 local terms energy: -346.627669 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -81.261 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -86.435 Dist. restrs. and SS energy: 29.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1249.975216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.975216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.494245 (E_RNA) where: Base-Base interactions energy: -922.553 where: short stacking energy: -376.782 Base-Backbone interact. energy: -0.211 local terms energy: -339.730688 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -95.471 Dist. restrs. and SS energy: 12.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1105.984561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.984561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.871499 (E_RNA) where: Base-Base interactions energy: -795.824 where: short stacking energy: -313.280 Base-Backbone interact. energy: -0.609 local terms energy: -326.439430 where: bonds (distance) C4'-P energy: -78.366 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -68.153 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -73.190 Dist. restrs. and SS energy: 16.887 (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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1575.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.900862 (E_RNA) where: Base-Base interactions energy: -1137.364 where: short stacking energy: -462.495 Base-Backbone interact. energy: -0.366 local terms energy: -451.170512 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -91.256 flat angles C4'-P-C4' energy: -93.119 flat angles P-C4'-P energy: -67.512 tors. eta vs tors. theta energy: -119.746 Dist. restrs. and SS energy: 13.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1514.622642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.622642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.393864 (E_RNA) where: Base-Base interactions energy: -1082.477 where: short stacking energy: -423.235 Base-Backbone interact. energy: -3.347 local terms energy: -435.569695 where: bonds (distance) C4'-P energy: -88.830 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -92.070 flat angles P-C4'-P energy: -66.971 tors. eta vs tors. theta energy: -112.571 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1419.943784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.943784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.208322 (E_RNA) where: Base-Base interactions energy: -1018.216 where: short stacking energy: -407.044 Base-Backbone interact. energy: 1.550 local terms energy: -418.541562 where: bonds (distance) C4'-P energy: -75.416 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -97.863 flat angles P-C4'-P energy: -65.702 tors. eta vs tors. theta energy: -104.432 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: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1411.171296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.171296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.588763 (E_RNA) where: Base-Base interactions energy: -1019.518 where: short stacking energy: -382.435 Base-Backbone interact. energy: -2.576 local terms energy: -399.494793 where: bonds (distance) C4'-P energy: -83.695 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -79.471 flat angles P-C4'-P energy: -56.675 tors. eta vs tors. theta energy: -105.154 Dist. restrs. and SS energy: 10.417 (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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1326.732933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.732933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.864521 (E_RNA) where: Base-Base interactions energy: -955.182 where: short stacking energy: -369.035 Base-Backbone interact. energy: -2.773 local terms energy: -383.908779 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -80.179 flat angles C4'-P-C4' energy: -80.369 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -99.319 Dist. restrs. and SS energy: 15.132 (S_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: 17 Temperature: 1.150000 Total energy: -1261.663485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.663485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.619802 (E_RNA) where: Base-Base interactions energy: -916.332 where: short stacking energy: -351.696 Base-Backbone interact. energy: -1.182 local terms energy: -358.105872 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -86.896 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -80.194 Dist. restrs. and SS energy: 13.956 (S_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: -1178.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.413869 (E_RNA) where: Base-Base interactions energy: -840.137 where: short stacking energy: -315.814 Base-Backbone interact. energy: -2.472 local terms energy: -350.805327 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -66.111 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -80.138 Dist. restrs. and SS energy: 14.577 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1256.775987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.775987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.416182 (E_RNA) where: Base-Base interactions energy: -922.515 where: short stacking energy: -372.672 Base-Backbone interact. energy: -0.406 local terms energy: -349.496067 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -77.213 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -98.382 Dist. restrs. and SS energy: 15.640 (S_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: 17 Temperature: 1.300000 Total energy: -1111.811872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.811872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.004933 (E_RNA) where: Base-Base interactions energy: -799.211 where: short stacking energy: -317.217 Base-Backbone interact. energy: -1.510 local terms energy: -332.283817 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -79.755 Dist. restrs. and SS energy: 21.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1148.240071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.240071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.317582 (E_RNA) where: Base-Base interactions energy: -834.439 where: short stacking energy: -324.775 Base-Backbone interact. energy: 1.357 local terms energy: -332.235550 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -69.098 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -92.622 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1565.890300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.890300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.268798 (E_RNA) where: Base-Base interactions energy: -1139.478 where: short stacking energy: -463.685 Base-Backbone interact. energy: -1.334 local terms energy: -440.456704 where: bonds (distance) C4'-P energy: -85.374 bonds (distance) P-C4' energy: -79.963 flat angles C4'-P-C4' energy: -92.974 flat angles P-C4'-P energy: -62.039 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: 15.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1522.124913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.124913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.882992 (E_RNA) where: Base-Base interactions energy: -1092.219 where: short stacking energy: -431.619 Base-Backbone interact. energy: -2.870 local terms energy: -439.793941 where: bonds (distance) C4'-P energy: -87.358 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -102.316 flat angles P-C4'-P energy: -60.013 tors. eta vs tors. theta energy: -116.408 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1453.699446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.699446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.705087 (E_RNA) where: Base-Base interactions energy: -1057.331 where: short stacking energy: -424.983 Base-Backbone interact. energy: -1.384 local terms energy: -408.989736 where: bonds (distance) C4'-P energy: -73.667 bonds (distance) P-C4' energy: -71.114 flat angles C4'-P-C4' energy: -84.474 flat angles P-C4'-P energy: -68.108 tors. eta vs tors. theta energy: -111.627 Dist. restrs. and SS energy: 14.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1371.031870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.031870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.868986 (E_RNA) where: Base-Base interactions energy: -976.798 where: short stacking energy: -365.644 Base-Backbone interact. energy: -3.052 local terms energy: -401.018861 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -88.054 flat angles C4'-P-C4' energy: -86.232 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -95.528 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1353.790441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.790441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.507003 (E_RNA) where: Base-Base interactions energy: -975.720 where: short stacking energy: -406.786 Base-Backbone interact. energy: -0.782 local terms energy: -397.005407 where: bonds (distance) C4'-P energy: -66.090 bonds (distance) P-C4' energy: -70.647 flat angles C4'-P-C4' energy: -78.265 flat angles P-C4'-P energy: -71.282 tors. eta vs tors. theta energy: -110.721 Dist. restrs. and SS energy: 19.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1246.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.244922 (E_RNA) where: Base-Base interactions energy: -930.733 where: short stacking energy: -370.476 Base-Backbone interact. energy: 1.941 local terms energy: -338.452557 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -72.974 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: 21.007 (S_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: 18 Temperature: 1.200000 Total energy: -1295.033137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.033137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.063209 (E_RNA) where: Base-Base interactions energy: -959.346 where: short stacking energy: -361.996 Base-Backbone interact. energy: -1.332 local terms energy: -342.384792 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -87.812 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1160.559637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.559637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.182420 (E_RNA) where: Base-Base interactions energy: -827.639 where: short stacking energy: -326.053 Base-Backbone interact. energy: 0.607 local terms energy: -353.150099 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -90.381 Dist. restrs. and SS energy: 19.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1080.926810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.926810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.030405 (E_RNA) where: Base-Base interactions energy: -790.260 where: short stacking energy: -311.858 Base-Backbone interact. energy: -4.010 local terms energy: -312.760733 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 26.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1139.456700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.211117 (E_RNA) where: Base-Base interactions energy: -829.997 where: short stacking energy: -335.718 Base-Backbone interact. energy: -1.970 local terms energy: -326.243951 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -84.584 Dist. restrs. and SS energy: 18.754 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1560.179249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.009029 (E_RNA) where: Base-Base interactions energy: -1122.303 where: short stacking energy: -443.723 Base-Backbone interact. energy: 0.891 local terms energy: -451.596775 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -87.834 flat angles C4'-P-C4' energy: -95.595 flat angles P-C4'-P energy: -70.988 tors. eta vs tors. theta energy: -116.945 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1519.583605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.583605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.253371 (E_RNA) where: Base-Base interactions energy: -1102.426 where: short stacking energy: -422.959 Base-Backbone interact. energy: -3.385 local terms energy: -424.442213 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -85.396 flat angles C4'-P-C4' energy: -91.839 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -120.431 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1444.450555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.450555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.230691 (E_RNA) where: Base-Base interactions energy: -1033.454 where: short stacking energy: -411.560 Base-Backbone interact. energy: 0.833 local terms energy: -417.610079 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -94.591 flat angles P-C4'-P energy: -56.851 tors. eta vs tors. theta energy: -116.803 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1374.167434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.167434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.595867 (E_RNA) where: Base-Base interactions energy: -973.485 where: short stacking energy: -382.088 Base-Backbone interact. energy: -1.295 local terms energy: -410.816099 where: bonds (distance) C4'-P energy: -80.721 bonds (distance) P-C4' energy: -83.760 flat angles C4'-P-C4' energy: -89.028 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -98.159 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1350.656709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.656709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.215121 (E_RNA) where: Base-Base interactions energy: -970.692 where: short stacking energy: -391.781 Base-Backbone interact. energy: -1.543 local terms energy: -398.980054 where: bonds (distance) C4'-P energy: -75.990 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -97.337 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -101.899 Dist. restrs. and SS energy: 20.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1347.374757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.910021 (E_RNA) where: Base-Base interactions energy: -1002.363 where: short stacking energy: -365.724 Base-Backbone interact. energy: 0.658 local terms energy: -354.205286 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -57.148 tors. eta vs tors. theta energy: -93.531 Dist. restrs. and SS energy: 8.535 (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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1229.035009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.035009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.887764 (E_RNA) where: Base-Base interactions energy: -880.138 where: short stacking energy: -344.108 Base-Backbone interact. energy: -2.253 local terms energy: -366.497037 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -86.237 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -85.739 Dist. restrs. and SS energy: 19.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1212.162314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.162314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.517414 (E_RNA) where: Base-Base interactions energy: -866.962 where: short stacking energy: -341.920 Base-Backbone interact. energy: -2.169 local terms energy: -365.386794 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -62.410 tors. eta vs tors. theta energy: -94.010 Dist. restrs. and SS energy: 22.355 (S_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: 19 Temperature: 1.300000 Total energy: -1146.744406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.744406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.562729 (E_RNA) where: Base-Base interactions energy: -854.815 where: short stacking energy: -331.138 Base-Backbone interact. energy: -1.625 local terms energy: -310.122470 where: bonds (distance) C4'-P energy: -68.240 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -77.814 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -79.297 Dist. restrs. and SS energy: 19.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1135.731520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.731520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.878471 (E_RNA) where: Base-Base interactions energy: -828.230 where: short stacking energy: -329.588 Base-Backbone interact. energy: 2.443 local terms energy: -324.091377 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -71.804 flat angles C4'-P-C4' energy: -73.098 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 14.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1576.417791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.417791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.621448 (E_RNA) where: Base-Base interactions energy: -1151.067 where: short stacking energy: -454.233 Base-Backbone interact. energy: -1.243 local terms energy: -436.311351 where: bonds (distance) C4'-P energy: -75.745 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -89.244 flat angles P-C4'-P energy: -66.834 tors. eta vs tors. theta energy: -124.220 Dist. restrs. and SS energy: 12.204 (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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1518.694474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.694474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.977166 (E_RNA) where: Base-Base interactions energy: -1105.055 where: short stacking energy: -438.705 Base-Backbone interact. energy: -1.554 local terms energy: -424.367665 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -84.345 flat angles C4'-P-C4' energy: -99.133 flat angles P-C4'-P energy: -57.276 tors. eta vs tors. theta energy: -113.340 Dist. restrs. and SS energy: 12.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1437.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.724087 (E_RNA) where: Base-Base interactions energy: -1048.238 where: short stacking energy: -417.017 Base-Backbone interact. energy: -1.812 local terms energy: -402.674368 where: bonds (distance) C4'-P energy: -67.815 bonds (distance) P-C4' energy: -76.938 flat angles C4'-P-C4' energy: -87.056 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -105.243 Dist. restrs. and SS energy: 14.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1336.366851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.366851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.459746 (E_RNA) where: Base-Base interactions energy: -962.954 where: short stacking energy: -386.456 Base-Backbone interact. energy: -1.094 local terms energy: -392.411994 where: bonds (distance) C4'-P energy: -74.807 bonds (distance) P-C4' energy: -92.353 flat angles C4'-P-C4' energy: -88.105 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -91.941 Dist. restrs. and SS energy: 20.093 (S_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: 20 Temperature: 1.100000 Total energy: -1378.860687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.860687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.870683 (E_RNA) where: Base-Base interactions energy: -982.162 where: short stacking energy: -395.754 Base-Backbone interact. energy: -0.826 local terms energy: -408.882727 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -73.723 flat angles C4'-P-C4' energy: -91.360 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -103.649 Dist. restrs. and SS energy: 13.010 (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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1342.769776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.769776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.622485 (E_RNA) where: Base-Base interactions energy: -939.637 where: short stacking energy: -378.018 Base-Backbone interact. energy: -2.406 local terms energy: -414.579160 where: bonds (distance) C4'-P energy: -75.075 bonds (distance) P-C4' energy: -85.463 flat angles C4'-P-C4' energy: -89.112 flat angles P-C4'-P energy: -66.690 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: 13.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1301.127060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.127060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.780731 (E_RNA) where: Base-Base interactions energy: -934.255 where: short stacking energy: -386.000 Base-Backbone interact. energy: -1.530 local terms energy: -388.996128 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 23.654 (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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1237.528295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.528295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.228590 (E_RNA) where: Base-Base interactions energy: -882.634 where: short stacking energy: -361.391 Base-Backbone interact. energy: -1.282 local terms energy: -375.312652 where: bonds (distance) C4'-P energy: -77.659 bonds (distance) P-C4' energy: -77.629 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -102.598 Dist. restrs. and SS energy: 21.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1157.508222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.561893 (E_RNA) where: Base-Base interactions energy: -844.229 where: short stacking energy: -330.843 Base-Backbone interact. energy: -2.396 local terms energy: -327.935980 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -75.421 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: 17.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1123.781949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.781949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.645144 (E_RNA) where: Base-Base interactions energy: -831.219 where: short stacking energy: -345.317 Base-Backbone interact. energy: 2.901 local terms energy: -315.327813 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: 19.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1574.770355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.770355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.675148 (E_RNA) where: Base-Base interactions energy: -1132.033 where: short stacking energy: -440.749 Base-Backbone interact. energy: -1.403 local terms energy: -455.238662 where: bonds (distance) C4'-P energy: -87.145 bonds (distance) P-C4' energy: -91.582 flat angles C4'-P-C4' energy: -91.724 flat angles P-C4'-P energy: -65.571 tors. eta vs tors. theta energy: -119.216 Dist. restrs. and SS energy: 13.905 (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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1517.932761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.872022 (E_RNA) where: Base-Base interactions energy: -1097.820 where: short stacking energy: -429.961 Base-Backbone interact. energy: 0.349 local terms energy: -432.400542 where: bonds (distance) C4'-P energy: -79.347 bonds (distance) P-C4' energy: -86.935 flat angles C4'-P-C4' energy: -86.174 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -119.297 Dist. restrs. and SS energy: 11.939 (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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1441.755358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.755358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.302839 (E_RNA) where: Base-Base interactions energy: -1033.678 where: short stacking energy: -418.038 Base-Backbone interact. energy: -1.269 local terms energy: -421.356256 where: bonds (distance) C4'-P energy: -78.740 bonds (distance) P-C4' energy: -75.819 flat angles C4'-P-C4' energy: -90.065 flat angles P-C4'-P energy: -68.054 tors. eta vs tors. theta energy: -108.679 Dist. restrs. and SS energy: 14.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1415.182173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.182173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.276847 (E_RNA) where: Base-Base interactions energy: -1016.546 where: short stacking energy: -425.273 Base-Backbone interact. energy: 1.514 local terms energy: -413.245501 where: bonds (distance) C4'-P energy: -66.330 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -88.983 flat angles P-C4'-P energy: -62.693 tors. eta vs tors. theta energy: -117.640 Dist. restrs. and SS energy: 13.095 (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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1315.759177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.759177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.542738 (E_RNA) where: Base-Base interactions energy: -956.805 where: short stacking energy: -372.863 Base-Backbone interact. energy: -0.575 local terms energy: -378.163519 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -88.152 flat angles C4'-P-C4' energy: -84.482 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -92.460 Dist. restrs. and SS energy: 19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1342.365272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.365272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.154415 (E_RNA) where: Base-Base interactions energy: -970.499 where: short stacking energy: -387.436 Base-Backbone interact. energy: 1.131 local terms energy: -392.786202 where: bonds (distance) C4'-P energy: -73.883 bonds (distance) P-C4' energy: -81.285 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -107.190 Dist. restrs. and SS energy: 19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1246.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.007390 (E_RNA) where: Base-Base interactions energy: -913.895 where: short stacking energy: -359.435 Base-Backbone interact. energy: -0.251 local terms energy: -342.861256 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -78.574 flat angles P-C4'-P energy: -60.201 tors. eta vs tors. theta energy: -87.138 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: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1215.262876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.262876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.170823 (E_RNA) where: Base-Base interactions energy: -915.484 where: short stacking energy: -355.249 Base-Backbone interact. energy: -1.448 local terms energy: -324.238263 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -85.993 Dist. restrs. and SS energy: 25.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1190.907558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.907558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.015346 (E_RNA) where: Base-Base interactions energy: -880.068 where: short stacking energy: -340.861 Base-Backbone interact. energy: -0.962 local terms energy: -333.985698 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -79.762 Dist. restrs. and SS energy: 24.108 (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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1096.796685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.796685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.141038 (E_RNA) where: Base-Base interactions energy: -793.275 where: short stacking energy: -321.513 Base-Backbone interact. energy: -1.630 local terms energy: -319.236302 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 17.344 (S_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: 22 Temperature: 0.900000 Total energy: -1570.091688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.091688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.436062 (E_RNA) where: Base-Base interactions energy: -1118.264 where: short stacking energy: -456.191 Base-Backbone interact. energy: -0.127 local terms energy: -470.044327 where: bonds (distance) C4'-P energy: -95.195 bonds (distance) P-C4' energy: -97.248 flat angles C4'-P-C4' energy: -87.139 flat angles P-C4'-P energy: -65.066 tors. eta vs tors. theta energy: -125.397 Dist. restrs. and SS energy: 18.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1554.007858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.007858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.020175 (E_RNA) where: Base-Base interactions energy: -1132.498 where: short stacking energy: -441.614 Base-Backbone interact. energy: -1.176 local terms energy: -438.345951 where: bonds (distance) C4'-P energy: -78.061 bonds (distance) P-C4' energy: -78.273 flat angles C4'-P-C4' energy: -98.585 flat angles P-C4'-P energy: -68.858 tors. eta vs tors. theta energy: -114.570 Dist. restrs. and SS energy: 18.012 (S_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: 22 Temperature: 1.000000 Total energy: -1444.554731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.554731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.833951 (E_RNA) where: Base-Base interactions energy: -1023.828 where: short stacking energy: -422.285 Base-Backbone interact. energy: -2.121 local terms energy: -441.885025 where: bonds (distance) C4'-P energy: -86.980 bonds (distance) P-C4' energy: -81.220 flat angles C4'-P-C4' energy: -100.352 flat angles P-C4'-P energy: -64.334 tors. eta vs tors. theta energy: -108.999 Dist. restrs. and SS energy: 23.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1462.800335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.800335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.015451 (E_RNA) where: Base-Base interactions energy: -1042.499 where: short stacking energy: -409.558 Base-Backbone interact. energy: -3.112 local terms energy: -425.404036 where: bonds (distance) C4'-P energy: -81.382 bonds (distance) P-C4' energy: -83.476 flat angles C4'-P-C4' energy: -91.358 flat angles P-C4'-P energy: -63.515 tors. eta vs tors. theta energy: -105.673 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1400.035313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.035313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.757619 (E_RNA) where: Base-Base interactions energy: -1021.759 where: short stacking energy: -394.344 Base-Backbone interact. energy: -1.422 local terms energy: -383.577057 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -74.438 flat angles C4'-P-C4' energy: -88.837 flat angles P-C4'-P energy: -55.146 tors. eta vs tors. theta energy: -109.733 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1314.420964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.420964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.425478 (E_RNA) where: Base-Base interactions energy: -938.739 where: short stacking energy: -367.568 Base-Backbone interact. energy: -2.001 local terms energy: -402.685114 where: bonds (distance) C4'-P energy: -84.265 bonds (distance) P-C4' energy: -80.898 flat angles C4'-P-C4' energy: -98.365 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -93.389 Dist. restrs. and SS energy: 29.005 (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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1290.793357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.793357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.048409 (E_RNA) where: Base-Base interactions energy: -939.981 where: short stacking energy: -387.914 Base-Backbone interact. energy: -0.657 local terms energy: -364.410450 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -97.891 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1227.492990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.492990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.165508 (E_RNA) where: Base-Base interactions energy: -900.367 where: short stacking energy: -372.327 Base-Backbone interact. energy: -2.434 local terms energy: -347.364311 where: bonds (distance) C4'-P energy: -79.204 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -51.151 tors. eta vs tors. theta energy: -92.807 Dist. restrs. and SS energy: 22.673 (S_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: 22 Temperature: 1.300000 Total energy: -1209.324682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.324682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.794731 (E_RNA) where: Base-Base interactions energy: -884.599 where: short stacking energy: -354.637 Base-Backbone interact. energy: -0.915 local terms energy: -345.280330 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -81.728 flat angles P-C4'-P energy: -54.785 tors. eta vs tors. theta energy: -88.031 Dist. restrs. and SS energy: 21.470 (S_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: 22 Temperature: 1.350000 Total energy: -1135.594513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.594513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.577812 (E_RNA) where: Base-Base interactions energy: -840.644 where: short stacking energy: -305.690 Base-Backbone interact. energy: -0.680 local terms energy: -313.254680 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -51.976 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: 18.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1562.063795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.063795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.241760 (E_RNA) where: Base-Base interactions energy: -1109.769 where: short stacking energy: -439.863 Base-Backbone interact. energy: -2.219 local terms energy: -463.254146 where: bonds (distance) C4'-P energy: -84.097 bonds (distance) P-C4' energy: -88.710 flat angles C4'-P-C4' energy: -96.151 flat angles P-C4'-P energy: -70.660 tors. eta vs tors. theta energy: -123.637 Dist. restrs. and SS energy: 13.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1537.047964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.047964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.383071 (E_RNA) where: Base-Base interactions energy: -1094.260 where: short stacking energy: -426.797 Base-Backbone interact. energy: -2.241 local terms energy: -451.882181 where: bonds (distance) C4'-P energy: -83.176 bonds (distance) P-C4' energy: -83.487 flat angles C4'-P-C4' energy: -101.281 flat angles P-C4'-P energy: -58.467 tors. eta vs tors. theta energy: -125.471 Dist. restrs. and SS energy: 11.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1466.203057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.203057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.648245 (E_RNA) where: Base-Base interactions energy: -1051.376 where: short stacking energy: -435.264 Base-Backbone interact. energy: 3.586 local terms energy: -431.858564 where: bonds (distance) C4'-P energy: -76.868 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -68.502 tors. eta vs tors. theta energy: -116.178 Dist. restrs. and SS energy: 13.445 (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: 23 Temperature: 1.050000 Total energy: -1462.237221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.237221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.071957 (E_RNA) where: Base-Base interactions energy: -1072.459 where: short stacking energy: -424.662 Base-Backbone interact. energy: -1.856 local terms energy: -392.757864 where: bonds (distance) C4'-P energy: -74.961 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -108.259 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1426.392376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.392376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.790930 (E_RNA) where: Base-Base interactions energy: -1031.009 where: short stacking energy: -411.425 Base-Backbone interact. energy: 0.290 local terms energy: -400.071813 where: bonds (distance) C4'-P energy: -71.403 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -95.217 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -108.008 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1318.246388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.246388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.624138 (E_RNA) where: Base-Base interactions energy: -936.561 where: short stacking energy: -378.642 Base-Backbone interact. energy: -0.278 local terms energy: -392.784496 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.692 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -62.256 tors. eta vs tors. theta energy: -104.407 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1261.092704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.092704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.746553 (E_RNA) where: Base-Base interactions energy: -902.946 where: short stacking energy: -352.720 Base-Backbone interact. energy: -1.368 local terms energy: -382.432116 where: bonds (distance) C4'-P energy: -66.615 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -84.230 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -105.126 Dist. restrs. and SS energy: 25.654 (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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1253.729803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.729803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.492860 (E_RNA) where: Base-Base interactions energy: -913.903 where: short stacking energy: -360.398 Base-Backbone interact. energy: -1.046 local terms energy: -346.543923 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -85.808 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -88.727 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1216.056625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.056625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.078120 (E_RNA) where: Base-Base interactions energy: -874.362 where: short stacking energy: -349.308 Base-Backbone interact. energy: 1.958 local terms energy: -356.673657 where: bonds (distance) C4'-P energy: -66.585 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -81.451 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -101.122 Dist. restrs. and SS energy: 13.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1138.872742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.872742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.541782 (E_RNA) where: Base-Base interactions energy: -829.498 where: short stacking energy: -313.686 Base-Backbone interact. energy: -1.263 local terms energy: -335.780551 where: bonds (distance) C4'-P energy: -84.145 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -77.611 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 27.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1554.684917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.684917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.833773 (E_RNA) where: Base-Base interactions energy: -1114.586 where: short stacking energy: -453.256 Base-Backbone interact. energy: -0.024 local terms energy: -453.222947 where: bonds (distance) C4'-P energy: -78.157 bonds (distance) P-C4' energy: -93.954 flat angles C4'-P-C4' energy: -99.509 flat angles P-C4'-P energy: -65.867 tors. eta vs tors. theta energy: -115.736 Dist. restrs. and SS energy: 13.149 (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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1529.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.607183 (E_RNA) where: Base-Base interactions energy: -1096.719 where: short stacking energy: -436.576 Base-Backbone interact. energy: 0.943 local terms energy: -449.831618 where: bonds (distance) C4'-P energy: -81.070 bonds (distance) P-C4' energy: -86.486 flat angles C4'-P-C4' energy: -101.119 flat angles P-C4'-P energy: -61.219 tors. eta vs tors. theta energy: -119.937 Dist. restrs. and SS energy: 16.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1468.786888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.786888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.531366 (E_RNA) where: Base-Base interactions energy: -1053.070 where: short stacking energy: -428.628 Base-Backbone interact. energy: -1.440 local terms energy: -430.021013 where: bonds (distance) C4'-P energy: -79.125 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -96.377 flat angles P-C4'-P energy: -63.961 tors. eta vs tors. theta energy: -116.315 Dist. restrs. and SS energy: 15.744 (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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1484.927539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.927539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.997536 (E_RNA) where: Base-Base interactions energy: -1077.300 where: short stacking energy: -429.205 Base-Backbone interact. energy: -1.482 local terms energy: -412.216291 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -74.370 flat angles C4'-P-C4' energy: -83.999 flat angles P-C4'-P energy: -59.168 tors. eta vs tors. theta energy: -115.611 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1427.439337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.439337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.031935 (E_RNA) where: Base-Base interactions energy: -1020.610 where: short stacking energy: -419.612 Base-Backbone interact. energy: -0.030 local terms energy: -418.391712 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -92.165 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -64.111 tors. eta vs tors. theta energy: -112.809 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1324.911876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.911876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.166809 (E_RNA) where: Base-Base interactions energy: -964.637 where: short stacking energy: -399.135 Base-Backbone interact. energy: -0.734 local terms energy: -381.795703 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -74.228 flat angles C4'-P-C4' energy: -81.291 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -101.552 Dist. restrs. and SS energy: 22.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1286.601803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.498151 (E_RNA) where: Base-Base interactions energy: -921.540 where: short stacking energy: -360.711 Base-Backbone interact. energy: -0.252 local terms energy: -378.705655 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -76.279 flat angles C4'-P-C4' energy: -90.025 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -96.893 Dist. restrs. and SS energy: 13.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1250.909356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.909356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.587672 (E_RNA) where: Base-Base interactions energy: -893.331 where: short stacking energy: -374.775 Base-Backbone interact. energy: -1.081 local terms energy: -377.174739 where: bonds (distance) C4'-P energy: -74.231 bonds (distance) P-C4' energy: -73.883 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -99.852 Dist. restrs. and SS energy: 20.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1195.071125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.071125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.932382 (E_RNA) where: Base-Base interactions energy: -870.890 where: short stacking energy: -336.443 Base-Backbone interact. energy: -0.645 local terms energy: -339.397326 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -85.096 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1175.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.105312 (E_RNA) where: Base-Base interactions energy: -834.285 where: short stacking energy: -341.152 Base-Backbone interact. energy: 0.211 local terms energy: -355.030974 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -74.398 flat angles C4'-P-C4' energy: -82.683 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -95.783 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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1538.254662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.254662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.282042 (E_RNA) where: Base-Base interactions energy: -1112.791 where: short stacking energy: -425.007 Base-Backbone interact. energy: 0.224 local terms energy: -439.715489 where: bonds (distance) C4'-P energy: -86.422 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -95.008 flat angles P-C4'-P energy: -69.122 tors. eta vs tors. theta energy: -109.871 Dist. restrs. and SS energy: 14.027 (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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1521.251927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.251927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.573991 (E_RNA) where: Base-Base interactions energy: -1081.678 where: short stacking energy: -442.690 Base-Backbone interact. energy: -1.657 local terms energy: -463.238572 where: bonds (distance) C4'-P energy: -86.153 bonds (distance) P-C4' energy: -87.673 flat angles C4'-P-C4' energy: -94.473 flat angles P-C4'-P energy: -66.644 tors. eta vs tors. theta energy: -128.295 Dist. restrs. and SS energy: 25.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1494.884250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.884250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.774693 (E_RNA) where: Base-Base interactions energy: -1058.031 where: short stacking energy: -422.375 Base-Backbone interact. energy: -1.600 local terms energy: -443.143902 where: bonds (distance) C4'-P energy: -81.430 bonds (distance) P-C4' energy: -92.456 flat angles C4'-P-C4' energy: -94.402 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -120.221 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1474.673306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.673306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.548532 (E_RNA) where: Base-Base interactions energy: -1061.851 where: short stacking energy: -429.531 Base-Backbone interact. energy: -2.066 local terms energy: -415.631690 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -88.607 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -115.845 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1437.693770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.693770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.004073 (E_RNA) where: Base-Base interactions energy: -1041.807 where: short stacking energy: -420.123 Base-Backbone interact. energy: -1.037 local terms energy: -400.160150 where: bonds (distance) C4'-P energy: -63.262 bonds (distance) P-C4' energy: -78.080 flat angles C4'-P-C4' energy: -91.175 flat angles P-C4'-P energy: -50.700 tors. eta vs tors. theta energy: -116.944 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1360.421920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.421920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.332872 (E_RNA) where: Base-Base interactions energy: -987.755 where: short stacking energy: -401.501 Base-Backbone interact. energy: 0.041 local terms energy: -386.618475 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -74.317 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -112.133 Dist. restrs. and SS energy: 13.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1301.052867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.052867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.500620 (E_RNA) where: Base-Base interactions energy: -941.019 where: short stacking energy: -356.918 Base-Backbone interact. energy: -0.482 local terms energy: -366.999422 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -73.173 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -102.642 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1202.368409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.368409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.686551 (E_RNA) where: Base-Base interactions energy: -879.480 where: short stacking energy: -336.943 Base-Backbone interact. energy: -2.196 local terms energy: -352.010881 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -94.145 Dist. restrs. and SS energy: 31.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1206.106012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.106012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.122286 (E_RNA) where: Base-Base interactions energy: -891.662 where: short stacking energy: -344.549 Base-Backbone interact. energy: -2.695 local terms energy: -325.764771 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -79.393 Dist. restrs. and SS energy: 14.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1160.181762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.181762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.881268 (E_RNA) where: Base-Base interactions energy: -862.418 where: short stacking energy: -323.616 Base-Backbone interact. energy: 1.358 local terms energy: -325.820890 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -72.355 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -84.118 Dist. restrs. and SS energy: 26.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1555.107488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.107488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.186937 (E_RNA) where: Base-Base interactions energy: -1116.694 where: short stacking energy: -450.941 Base-Backbone interact. energy: 0.916 local terms energy: -454.409418 where: bonds (distance) C4'-P energy: -86.089 bonds (distance) P-C4' energy: -86.140 flat angles C4'-P-C4' energy: -100.383 flat angles P-C4'-P energy: -66.336 tors. eta vs tors. theta energy: -115.462 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: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1529.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.213967 (E_RNA) where: Base-Base interactions energy: -1104.764 where: short stacking energy: -448.467 Base-Backbone interact. energy: -2.563 local terms energy: -434.886052 where: bonds (distance) C4'-P energy: -83.138 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -92.757 flat angles P-C4'-P energy: -66.559 tors. eta vs tors. theta energy: -118.773 Dist. restrs. and SS energy: 13.143 (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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1496.639024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.639024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.193287 (E_RNA) where: Base-Base interactions energy: -1078.502 where: short stacking energy: -439.045 Base-Backbone interact. energy: 1.850 local terms energy: -426.541651 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -98.472 flat angles P-C4'-P energy: -60.746 tors. eta vs tors. theta energy: -123.366 Dist. restrs. and SS energy: 6.554 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1469.573490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.573490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.645467 (E_RNA) where: Base-Base interactions energy: -1066.069 where: short stacking energy: -422.777 Base-Backbone interact. energy: -2.404 local terms energy: -409.172946 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -83.389 flat angles C4'-P-C4' energy: -87.392 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -115.088 Dist. restrs. and SS energy: 8.072 (S_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: 26 Temperature: 1.100000 Total energy: -1433.540211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.540211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.946016 (E_RNA) where: Base-Base interactions energy: -1043.090 where: short stacking energy: -405.038 Base-Backbone interact. energy: 0.547 local terms energy: -398.403137 where: bonds (distance) C4'-P energy: -75.939 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -96.984 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -108.242 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1347.511103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.511103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.405841 (E_RNA) where: Base-Base interactions energy: -997.812 where: short stacking energy: -395.943 Base-Backbone interact. energy: -0.336 local terms energy: -366.258269 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -97.439 Dist. restrs. and SS energy: 16.895 (S_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: 26 Temperature: 1.200000 Total energy: -1306.950508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.950508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.839364 (E_RNA) where: Base-Base interactions energy: -928.781 where: short stacking energy: -378.249 Base-Backbone interact. energy: -1.512 local terms energy: -384.546507 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -81.619 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -98.036 Dist. restrs. and SS energy: 7.889 (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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1214.182404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.182404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.844594 (E_RNA) where: Base-Base interactions energy: -881.086 where: short stacking energy: -353.484 Base-Backbone interact. energy: 2.267 local terms energy: -365.025745 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -87.483 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -96.213 Dist. restrs. and SS energy: 29.662 (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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1194.900631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.900631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.611178 (E_RNA) where: Base-Base interactions energy: -888.083 where: short stacking energy: -343.086 Base-Backbone interact. energy: 2.618 local terms energy: -324.145434 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -74.969 flat angles C4'-P-C4' energy: -83.834 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -77.076 Dist. restrs. and SS energy: 14.711 (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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1204.135852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.135852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.110275 (E_RNA) where: Base-Base interactions energy: -898.671 where: short stacking energy: -360.484 Base-Backbone interact. energy: 1.109 local terms energy: -324.548184 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -78.706 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -90.513 Dist. restrs. and SS energy: 17.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1558.208048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.208048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.845791 (E_RNA) where: Base-Base interactions energy: -1135.534 where: short stacking energy: -436.715 Base-Backbone interact. energy: -1.331 local terms energy: -430.981116 where: bonds (distance) C4'-P energy: -79.520 bonds (distance) P-C4' energy: -85.599 flat angles C4'-P-C4' energy: -95.517 flat angles P-C4'-P energy: -63.900 tors. eta vs tors. theta energy: -106.445 Dist. restrs. and SS energy: 9.638 (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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1528.298647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.298647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.686609 (E_RNA) where: Base-Base interactions energy: -1096.789 where: short stacking energy: -441.890 Base-Backbone interact. energy: -1.904 local terms energy: -433.993366 where: bonds (distance) C4'-P energy: -86.780 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -92.793 flat angles P-C4'-P energy: -64.263 tors. eta vs tors. theta energy: -114.081 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1502.298948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.298948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.017657 (E_RNA) where: Base-Base interactions energy: -1091.661 where: short stacking energy: -434.843 Base-Backbone interact. energy: -2.067 local terms energy: -423.289843 where: bonds (distance) C4'-P energy: -88.972 bonds (distance) P-C4' energy: -76.213 flat angles C4'-P-C4' energy: -90.212 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -113.636 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1491.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.994474 (E_RNA) where: Base-Base interactions energy: -1083.660 where: short stacking energy: -428.188 Base-Backbone interact. energy: -0.139 local terms energy: -415.194839 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -89.077 flat angles C4'-P-C4' energy: -86.577 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -117.344 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1404.994831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.994831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.754880 (E_RNA) where: Base-Base interactions energy: -1017.383 where: short stacking energy: -405.024 Base-Backbone interact. energy: -2.278 local terms energy: -391.093645 where: bonds (distance) C4'-P energy: -75.891 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -82.037 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -100.914 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1344.557490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.557490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.619289 (E_RNA) where: Base-Base interactions energy: -974.066 where: short stacking energy: -399.435 Base-Backbone interact. energy: -1.813 local terms energy: -381.740292 where: bonds (distance) C4'-P energy: -72.609 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -82.136 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -104.341 Dist. restrs. and SS energy: 13.062 (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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1276.213440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.213440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.273357 (E_RNA) where: Base-Base interactions energy: -915.658 where: short stacking energy: -355.426 Base-Backbone interact. energy: 7.868 local terms energy: -377.482632 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -80.119 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -103.023 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1222.498293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.498293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.229845 (E_RNA) where: Base-Base interactions energy: -914.982 where: short stacking energy: -350.368 Base-Backbone interact. energy: -0.570 local terms energy: -332.678188 where: bonds (distance) C4'-P energy: -69.150 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -73.045 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -95.661 Dist. restrs. and SS energy: 25.732 (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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1206.996418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.996418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.895565 (E_RNA) where: Base-Base interactions energy: -892.710 where: short stacking energy: -358.816 Base-Backbone interact. energy: -1.767 local terms energy: -331.417871 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -96.399 Dist. restrs. and SS energy: 18.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1183.677888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.677888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.158863 (E_RNA) where: Base-Base interactions energy: -852.633 where: short stacking energy: -328.587 Base-Backbone interact. energy: -4.951 local terms energy: -341.574918 where: bonds (distance) C4'-P energy: -68.954 bonds (distance) P-C4' energy: -72.738 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -54.062 tors. eta vs tors. theta energy: -75.926 Dist. restrs. and SS energy: 15.481 (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: 28 Temperature: 0.900000 Total energy: -1569.250435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.250435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.218297 (E_RNA) where: Base-Base interactions energy: -1130.069 where: short stacking energy: -447.090 Base-Backbone interact. energy: -0.818 local terms energy: -451.331174 where: bonds (distance) C4'-P energy: -80.504 bonds (distance) P-C4' energy: -85.948 flat angles C4'-P-C4' energy: -93.534 flat angles P-C4'-P energy: -70.597 tors. eta vs tors. theta energy: -120.749 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1528.680227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.680227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.452073 (E_RNA) where: Base-Base interactions energy: -1095.945 where: short stacking energy: -444.162 Base-Backbone interact. energy: -3.006 local terms energy: -443.501463 where: bonds (distance) C4'-P energy: -91.846 bonds (distance) P-C4' energy: -78.471 flat angles C4'-P-C4' energy: -87.833 flat angles P-C4'-P energy: -58.883 tors. eta vs tors. theta energy: -126.468 Dist. restrs. and SS energy: 13.772 (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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1487.874799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.874799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.566264 (E_RNA) where: Base-Base interactions energy: -1089.685 where: short stacking energy: -415.172 Base-Backbone interact. energy: -2.179 local terms energy: -410.702251 where: bonds (distance) C4'-P energy: -81.440 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -82.692 flat angles P-C4'-P energy: -61.786 tors. eta vs tors. theta energy: -110.255 Dist. restrs. and SS energy: 14.691 (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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1443.482593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.482593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.319877 (E_RNA) where: Base-Base interactions energy: -1038.768 where: short stacking energy: -435.334 Base-Backbone interact. energy: -1.097 local terms energy: -412.454894 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -74.142 flat angles C4'-P-C4' energy: -96.726 flat angles P-C4'-P energy: -56.069 tors. eta vs tors. theta energy: -122.574 Dist. restrs. and SS energy: 8.837 (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: 28 Temperature: 1.100000 Total energy: -1437.803327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.803327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.489679 (E_RNA) where: Base-Base interactions energy: -1055.355 where: short stacking energy: -418.167 Base-Backbone interact. energy: 4.788 local terms energy: -405.923145 where: bonds (distance) C4'-P energy: -74.515 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -63.770 tors. eta vs tors. theta energy: -113.208 Dist. restrs. and SS energy: 18.686 (S_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: 28 Temperature: 1.150000 Total energy: -1403.041903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.041903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.123547 (E_RNA) where: Base-Base interactions energy: -1002.560 where: short stacking energy: -386.557 Base-Backbone interact. energy: -5.025 local terms energy: -405.539105 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -94.244 flat angles P-C4'-P energy: -59.805 tors. eta vs tors. theta energy: -103.035 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1309.220147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.220147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.507565 (E_RNA) where: Base-Base interactions energy: -954.290 where: short stacking energy: -392.914 Base-Backbone interact. energy: -1.472 local terms energy: -376.745508 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -79.986 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -104.550 Dist. restrs. and SS energy: 23.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1242.205107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.205107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.168662 (E_RNA) where: Base-Base interactions energy: -916.913 where: short stacking energy: -357.086 Base-Backbone interact. energy: 1.959 local terms energy: -333.214997 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -57.485 tors. eta vs tors. theta energy: -78.762 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1241.910379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.910379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.038027 (E_RNA) where: Base-Base interactions energy: -899.758 where: short stacking energy: -344.962 Base-Backbone interact. energy: -2.705 local terms energy: -351.574539 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -93.310 Dist. restrs. and SS energy: 12.128 (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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1193.727444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.727444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.009517 (E_RNA) where: Base-Base interactions energy: -868.084 where: short stacking energy: -350.023 Base-Backbone interact. energy: -2.261 local terms energy: -342.663924 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -71.174 flat angles P-C4'-P energy: -52.610 tors. eta vs tors. theta energy: -94.460 Dist. restrs. and SS energy: 19.282 (S_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: 29 Temperature: 0.900000 Total energy: -1567.791578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.791578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.323477 (E_RNA) where: Base-Base interactions energy: -1132.945 where: short stacking energy: -444.504 Base-Backbone interact. energy: 0.396 local terms energy: -445.774130 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -88.262 flat angles C4'-P-C4' energy: -99.865 flat angles P-C4'-P energy: -62.655 tors. eta vs tors. theta energy: -115.366 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1515.907942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.907942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.913893 (E_RNA) where: Base-Base interactions energy: -1108.307 where: short stacking energy: -443.101 Base-Backbone interact. energy: -1.325 local terms energy: -424.281095 where: bonds (distance) C4'-P energy: -77.788 bonds (distance) P-C4' energy: -81.470 flat angles C4'-P-C4' energy: -91.652 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -114.872 Dist. restrs. and SS energy: 18.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1487.929550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.929550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.177483 (E_RNA) where: Base-Base interactions energy: -1081.107 where: short stacking energy: -426.628 Base-Backbone interact. energy: -1.191 local terms energy: -422.879161 where: bonds (distance) C4'-P energy: -83.396 bonds (distance) P-C4' energy: -82.292 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -64.620 tors. eta vs tors. theta energy: -105.514 Dist. restrs. and SS energy: 17.248 (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: 29 Temperature: 1.050000 Total energy: -1475.322718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.114488 (E_RNA) where: Base-Base interactions energy: -1050.635 where: short stacking energy: -438.626 Base-Backbone interact. energy: -0.371 local terms energy: -432.108365 where: bonds (distance) C4'-P energy: -77.759 bonds (distance) P-C4' energy: -78.675 flat angles C4'-P-C4' energy: -89.675 flat angles P-C4'-P energy: -58.221 tors. eta vs tors. theta energy: -127.778 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: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1404.781339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.781339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.698745 (E_RNA) where: Base-Base interactions energy: -1023.135 where: short stacking energy: -412.730 Base-Backbone interact. energy: 2.520 local terms energy: -396.084379 where: bonds (distance) C4'-P energy: -71.147 bonds (distance) P-C4' energy: -81.786 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -110.904 Dist. restrs. and SS energy: 11.917 (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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1387.870852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.870852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.554029 (E_RNA) where: Base-Base interactions energy: -1019.294 where: short stacking energy: -404.478 Base-Backbone interact. energy: -1.682 local terms energy: -381.577710 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -89.293 flat angles P-C4'-P energy: -54.756 tors. eta vs tors. theta energy: -107.244 Dist. restrs. and SS energy: 14.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1308.101267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.101267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.872061 (E_RNA) where: Base-Base interactions energy: -966.382 where: short stacking energy: -381.085 Base-Backbone interact. energy: -5.265 local terms energy: -361.225022 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -104.092 Dist. restrs. and SS energy: 24.771 (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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1236.111512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.111512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.226444 (E_RNA) where: Base-Base interactions energy: -909.293 where: short stacking energy: -349.340 Base-Backbone interact. energy: 1.506 local terms energy: -348.439019 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -68.017 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -57.090 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: 20.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1243.328485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.328485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.058134 (E_RNA) where: Base-Base interactions energy: -916.503 where: short stacking energy: -346.408 Base-Backbone interact. energy: -0.407 local terms energy: -349.147851 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -83.095 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -94.344 Dist. restrs. and SS energy: 22.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1256.066439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.066439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.319425 (E_RNA) where: Base-Base interactions energy: -929.837 where: short stacking energy: -387.216 Base-Backbone interact. energy: -1.273 local terms energy: -343.209265 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -98.498 Dist. restrs. and SS energy: 18.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1561.535570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.535570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.828402 (E_RNA) where: Base-Base interactions energy: -1126.215 where: short stacking energy: -447.923 Base-Backbone interact. energy: -3.402 local terms energy: -443.211206 where: bonds (distance) C4'-P energy: -89.891 bonds (distance) P-C4' energy: -91.427 flat angles C4'-P-C4' energy: -95.486 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -115.137 Dist. restrs. and SS energy: 11.293 (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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1515.618971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.618971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.263581 (E_RNA) where: Base-Base interactions energy: -1075.345 where: short stacking energy: -453.133 Base-Backbone interact. energy: -1.346 local terms energy: -453.573536 where: bonds (distance) C4'-P energy: -84.463 bonds (distance) P-C4' energy: -77.753 flat angles C4'-P-C4' energy: -98.874 flat angles P-C4'-P energy: -71.052 tors. eta vs tors. theta energy: -121.431 Dist. restrs. and SS energy: 14.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1499.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.582136 (E_RNA) where: Base-Base interactions energy: -1072.938 where: short stacking energy: -436.514 Base-Backbone interact. energy: -0.386 local terms energy: -435.258500 where: bonds (distance) C4'-P energy: -81.268 bonds (distance) P-C4' energy: -87.494 flat angles C4'-P-C4' energy: -93.171 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -119.527 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1461.562925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.562925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.525344 (E_RNA) where: Base-Base interactions energy: -1061.766 where: short stacking energy: -429.510 Base-Backbone interact. energy: -0.617 local terms energy: -414.142266 where: bonds (distance) C4'-P energy: -81.573 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -87.586 flat angles P-C4'-P energy: -51.180 tors. eta vs tors. theta energy: -120.384 Dist. restrs. and SS energy: 14.962 (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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1376.154985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.154985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.039336 (E_RNA) where: Base-Base interactions energy: -992.640 where: short stacking energy: -402.447 Base-Backbone interact. energy: -0.748 local terms energy: -392.650890 where: bonds (distance) C4'-P energy: -76.273 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -87.669 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -102.902 Dist. restrs. and SS energy: 9.884 (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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1362.340961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.340961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.323635 (E_RNA) where: Base-Base interactions energy: -1002.621 where: short stacking energy: -406.696 Base-Backbone interact. energy: -0.271 local terms energy: -370.431897 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -91.885 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -109.053 Dist. restrs. and SS energy: 10.983 (S_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: 30 Temperature: 1.200000 Total energy: -1317.137998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.137998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.345757 (E_RNA) where: Base-Base interactions energy: -962.317 where: short stacking energy: -394.172 Base-Backbone interact. energy: -0.269 local terms energy: -376.759635 where: bonds (distance) C4'-P energy: -73.745 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -84.006 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -103.210 Dist. restrs. and SS energy: 22.208 (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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1231.981313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.981313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.274657 (E_RNA) where: Base-Base interactions energy: -897.064 where: short stacking energy: -352.713 Base-Backbone interact. energy: -1.021 local terms energy: -355.190545 where: bonds (distance) C4'-P energy: -76.024 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -79.781 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: 21.293 (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: 30 Temperature: 1.300000 Total energy: -1280.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.631092 (E_RNA) where: Base-Base interactions energy: -935.208 where: short stacking energy: -378.523 Base-Backbone interact. energy: -1.901 local terms energy: -352.521623 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -86.570 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -109.275 Dist. restrs. and SS energy: 9.464 (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: 30 Temperature: 1.350000 Total energy: -1189.492930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.492930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.717925 (E_RNA) where: Base-Base interactions energy: -901.600 where: short stacking energy: -368.013 Base-Backbone interact. energy: -1.967 local terms energy: -299.151295 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -93.337 Dist. restrs. and SS energy: 13.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1580.016743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.016743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.653917 (E_RNA) where: Base-Base interactions energy: -1134.607 where: short stacking energy: -456.495 Base-Backbone interact. energy: -3.037 local terms energy: -454.009618 where: bonds (distance) C4'-P energy: -84.967 bonds (distance) P-C4' energy: -88.462 flat angles C4'-P-C4' energy: -99.905 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -116.470 Dist. restrs. and SS energy: 11.637 (S_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: 31 Temperature: 0.950000 Total energy: -1528.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.297892 (E_RNA) where: Base-Base interactions energy: -1091.891 where: short stacking energy: -452.416 Base-Backbone interact. energy: -0.300 local terms energy: -448.106703 where: bonds (distance) C4'-P energy: -77.094 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -93.422 flat angles P-C4'-P energy: -82.276 tors. eta vs tors. theta energy: -125.300 Dist. restrs. and SS energy: 11.941 (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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1514.749376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.749376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.362586 (E_RNA) where: Base-Base interactions energy: -1082.224 where: short stacking energy: -439.624 Base-Backbone interact. energy: 0.911 local terms energy: -441.049591 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -62.582 tors. eta vs tors. theta energy: -126.515 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1451.723686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.723686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.385035 (E_RNA) where: Base-Base interactions energy: -1057.549 where: short stacking energy: -401.447 Base-Backbone interact. energy: -2.427 local terms energy: -410.408828 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -78.541 flat angles P-C4'-P energy: -65.560 tors. eta vs tors. theta energy: -118.151 Dist. restrs. and SS energy: 18.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1412.056616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.056616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.777592 (E_RNA) where: Base-Base interactions energy: -1029.092 where: short stacking energy: -425.044 Base-Backbone interact. energy: 0.552 local terms energy: -395.236971 where: bonds (distance) C4'-P energy: -72.565 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -93.260 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -110.046 Dist. restrs. and SS energy: 11.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1358.235905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.235905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.644593 (E_RNA) where: Base-Base interactions energy: -955.633 where: short stacking energy: -399.752 Base-Backbone interact. energy: -2.105 local terms energy: -407.906492 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -76.352 flat angles C4'-P-C4' energy: -93.649 flat angles P-C4'-P energy: -58.746 tors. eta vs tors. theta energy: -108.604 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1296.978523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.978523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.098513 (E_RNA) where: Base-Base interactions energy: -933.795 where: short stacking energy: -364.128 Base-Backbone interact. energy: -2.001 local terms energy: -379.302137 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -85.337 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -106.686 Dist. restrs. and SS energy: 18.120 (S_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: 31 Temperature: 1.250000 Total energy: -1311.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.416854 (E_RNA) where: Base-Base interactions energy: -965.100 where: short stacking energy: -378.348 Base-Backbone interact. energy: -1.343 local terms energy: -362.974235 where: bonds (distance) C4'-P energy: -78.617 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -88.012 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -91.587 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1226.057828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.057828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.457749 (E_RNA) where: Base-Base interactions energy: -899.679 where: short stacking energy: -361.415 Base-Backbone interact. energy: -3.067 local terms energy: -339.712093 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -96.368 Dist. restrs. and SS energy: 16.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1206.445729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.445729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.767851 (E_RNA) where: Base-Base interactions energy: -863.033 where: short stacking energy: -345.542 Base-Backbone interact. energy: -2.305 local terms energy: -361.429734 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -73.165 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -96.442 Dist. restrs. and SS energy: 20.322 (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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1560.712334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.712334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.197970 (E_RNA) where: Base-Base interactions energy: -1132.573 where: short stacking energy: -456.180 Base-Backbone interact. energy: -0.457 local terms energy: -438.167398 where: bonds (distance) C4'-P energy: -83.041 bonds (distance) P-C4' energy: -81.993 flat angles C4'-P-C4' energy: -95.962 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -117.087 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1535.346664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.346664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.473621 (E_RNA) where: Base-Base interactions energy: -1111.522 where: short stacking energy: -461.235 Base-Backbone interact. energy: -2.812 local terms energy: -434.139392 where: bonds (distance) C4'-P energy: -83.732 bonds (distance) P-C4' energy: -79.589 flat angles C4'-P-C4' energy: -88.178 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -128.478 Dist. restrs. and SS energy: 13.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1517.368884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.368884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.920773 (E_RNA) where: Base-Base interactions energy: -1088.803 where: short stacking energy: -444.327 Base-Backbone interact. energy: -2.677 local terms energy: -434.440820 where: bonds (distance) C4'-P energy: -79.266 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -97.508 flat angles P-C4'-P energy: -66.713 tors. eta vs tors. theta energy: -121.706 Dist. restrs. and SS energy: 8.552 (S_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: 32 Temperature: 1.050000 Total energy: -1462.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.340885 (E_RNA) where: Base-Base interactions energy: -1074.844 where: short stacking energy: -423.674 Base-Backbone interact. energy: 0.443 local terms energy: -404.940488 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -91.330 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -124.035 Dist. restrs. and SS energy: 16.935 (S_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: 32 Temperature: 1.100000 Total energy: -1413.225470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.225470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.120981 (E_RNA) where: Base-Base interactions energy: -1029.596 where: short stacking energy: -416.317 Base-Backbone interact. energy: 1.002 local terms energy: -398.527002 where: bonds (distance) C4'-P energy: -81.809 bonds (distance) P-C4' energy: -70.023 flat angles C4'-P-C4' energy: -88.921 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: 13.896 (S_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: 32 Temperature: 1.150000 Total energy: -1351.619433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.619433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.574144 (E_RNA) where: Base-Base interactions energy: -957.159 where: short stacking energy: -387.920 Base-Backbone interact. energy: -3.830 local terms energy: -401.584470 where: bonds (distance) C4'-P energy: -86.246 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -86.340 flat angles P-C4'-P energy: -57.498 tors. eta vs tors. theta energy: -100.021 Dist. restrs. and SS energy: 10.955 (S_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: 32 Temperature: 1.200000 Total energy: -1314.253941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.253941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.203548 (E_RNA) where: Base-Base interactions energy: -957.278 where: short stacking energy: -393.340 Base-Backbone interact. energy: -0.559 local terms energy: -382.366286 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -104.503 Dist. restrs. and SS energy: 25.950 (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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1305.311982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.311982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.533638 (E_RNA) where: Base-Base interactions energy: -966.898 where: short stacking energy: -392.140 Base-Backbone interact. energy: -2.559 local terms energy: -354.077037 where: bonds (distance) C4'-P energy: -79.426 bonds (distance) P-C4' energy: -73.581 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: 18.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1199.880503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.880503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.863485 (E_RNA) where: Base-Base interactions energy: -890.193 where: short stacking energy: -355.467 Base-Backbone interact. energy: -0.515 local terms energy: -333.155187 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -92.128 Dist. restrs. and SS energy: 23.983 (S_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: 32 Temperature: 1.350000 Total energy: -1242.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.459878 (E_RNA) where: Base-Base interactions energy: -892.304 where: short stacking energy: -323.990 Base-Backbone interact. energy: -2.265 local terms energy: -359.891418 where: bonds (distance) C4'-P energy: -69.493 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -94.104 Dist. restrs. and SS energy: 11.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1572.689372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.689372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.688403 (E_RNA) where: Base-Base interactions energy: -1138.584 where: short stacking energy: -468.739 Base-Backbone interact. energy: -4.080 local terms energy: -442.024520 where: bonds (distance) C4'-P energy: -74.442 bonds (distance) P-C4' energy: -86.606 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -73.506 tors. eta vs tors. theta energy: -120.830 Dist. restrs. and SS energy: 11.999 (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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1540.962273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.962273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.880286 (E_RNA) where: Base-Base interactions energy: -1101.561 where: short stacking energy: -450.342 Base-Backbone interact. energy: -1.927 local terms energy: -447.392508 where: bonds (distance) C4'-P energy: -83.656 bonds (distance) P-C4' energy: -82.699 flat angles C4'-P-C4' energy: -99.338 flat angles P-C4'-P energy: -64.282 tors. eta vs tors. theta energy: -117.418 Dist. restrs. and SS energy: 9.918 (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: 33 Temperature: 1.000000 Total energy: -1545.770355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.770355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.321487 (E_RNA) where: Base-Base interactions energy: -1097.348 where: short stacking energy: -443.735 Base-Backbone interact. energy: -1.916 local terms energy: -459.057397 where: bonds (distance) C4'-P energy: -84.232 bonds (distance) P-C4' energy: -89.914 flat angles C4'-P-C4' energy: -93.171 flat angles P-C4'-P energy: -65.657 tors. eta vs tors. theta energy: -126.082 Dist. restrs. and SS energy: 12.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1469.872249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.872249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.711986 (E_RNA) where: Base-Base interactions energy: -1072.949 where: short stacking energy: -428.978 Base-Backbone interact. energy: -1.041 local terms energy: -413.721853 where: bonds (distance) C4'-P energy: -73.470 bonds (distance) P-C4' energy: -75.880 flat angles C4'-P-C4' energy: -85.918 flat angles P-C4'-P energy: -65.523 tors. eta vs tors. theta energy: -112.931 Dist. restrs. and SS energy: 17.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1423.082896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.082896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.159443 (E_RNA) where: Base-Base interactions energy: -1006.198 where: short stacking energy: -391.656 Base-Backbone interact. energy: -1.652 local terms energy: -420.309289 where: bonds (distance) C4'-P energy: -93.647 bonds (distance) P-C4' energy: -87.697 flat angles C4'-P-C4' energy: -95.193 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -101.106 Dist. restrs. and SS energy: 5.077 (S_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: 33 Temperature: 1.150000 Total energy: -1364.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.320690 (E_RNA) where: Base-Base interactions energy: -987.042 where: short stacking energy: -404.412 Base-Backbone interact. energy: -0.964 local terms energy: -397.314877 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -92.010 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: 20.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1307.301957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.301957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.403732 (E_RNA) where: Base-Base interactions energy: -934.513 where: short stacking energy: -401.717 Base-Backbone interact. energy: -3.053 local terms energy: -386.836856 where: bonds (distance) C4'-P energy: -75.916 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -80.423 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -95.418 Dist. restrs. and SS energy: 17.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1316.927713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.415673 (E_RNA) where: Base-Base interactions energy: -956.088 where: short stacking energy: -365.443 Base-Backbone interact. energy: -0.703 local terms energy: -376.624911 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -86.295 flat angles P-C4'-P energy: -62.409 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: 16.488 (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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1222.873308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.873308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.774353 (E_RNA) where: Base-Base interactions energy: -909.438 where: short stacking energy: -370.302 Base-Backbone interact. energy: -0.296 local terms energy: -333.040432 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -94.349 Dist. restrs. and SS energy: 19.901 (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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1220.862769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.862769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.146558 (E_RNA) where: Base-Base interactions energy: -894.413 where: short stacking energy: -357.900 Base-Backbone interact. energy: 1.922 local terms energy: -343.655984 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -49.773 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: 15.284 (S_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: 34 Temperature: 0.900000 Total energy: -1570.778435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.778435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.970109 (E_RNA) where: Base-Base interactions energy: -1127.840 where: short stacking energy: -433.451 Base-Backbone interact. energy: -1.700 local terms energy: -456.430276 where: bonds (distance) C4'-P energy: -84.694 bonds (distance) P-C4' energy: -89.776 flat angles C4'-P-C4' energy: -95.590 flat angles P-C4'-P energy: -72.912 tors. eta vs tors. theta energy: -113.459 Dist. restrs. and SS energy: 15.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1536.198568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.198568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.871918 (E_RNA) where: Base-Base interactions energy: -1113.661 where: short stacking energy: -460.657 Base-Backbone interact. energy: 0.763 local terms energy: -429.973690 where: bonds (distance) C4'-P energy: -86.218 bonds (distance) P-C4' energy: -81.160 flat angles C4'-P-C4' energy: -89.377 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -118.903 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1533.399552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.399552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.899054 (E_RNA) where: Base-Base interactions energy: -1089.894 where: short stacking energy: -429.240 Base-Backbone interact. energy: -2.804 local terms energy: -449.200919 where: bonds (distance) C4'-P energy: -77.393 bonds (distance) P-C4' energy: -88.846 flat angles C4'-P-C4' energy: -97.322 flat angles P-C4'-P energy: -64.631 tors. eta vs tors. theta energy: -121.009 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1474.795631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.795631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.796569 (E_RNA) where: Base-Base interactions energy: -1087.135 where: short stacking energy: -430.462 Base-Backbone interact. energy: -2.584 local terms energy: -405.076906 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -111.053 Dist. restrs. and SS energy: 20.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1431.844674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.844674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.729963 (E_RNA) where: Base-Base interactions energy: -1037.466 where: short stacking energy: -413.902 Base-Backbone interact. energy: 2.228 local terms energy: -405.491722 where: bonds (distance) C4'-P energy: -88.278 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -107.821 Dist. restrs. and SS energy: 8.885 (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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1355.615982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.615982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.631863 (E_RNA) where: Base-Base interactions energy: -964.145 where: short stacking energy: -405.377 Base-Backbone interact. energy: -1.833 local terms energy: -413.653851 where: bonds (distance) C4'-P energy: -76.739 bonds (distance) P-C4' energy: -87.221 flat angles C4'-P-C4' energy: -83.927 flat angles P-C4'-P energy: -63.381 tors. eta vs tors. theta energy: -102.387 Dist. restrs. and SS energy: 24.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1349.118536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.118536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.594102 (E_RNA) where: Base-Base interactions energy: -968.482 where: short stacking energy: -387.639 Base-Backbone interact. energy: -1.008 local terms energy: -389.104443 where: bonds (distance) C4'-P energy: -74.877 bonds (distance) P-C4' energy: -77.001 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -105.616 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1340.819222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.819222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.457435 (E_RNA) where: Base-Base interactions energy: -984.846 where: short stacking energy: -401.888 Base-Backbone interact. energy: 3.257 local terms energy: -378.869219 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -68.994 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -114.119 Dist. restrs. and SS energy: 19.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1237.756633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.756633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.369230 (E_RNA) where: Base-Base interactions energy: -906.387 where: short stacking energy: -377.680 Base-Backbone interact. energy: 9.342 local terms energy: -358.324373 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -93.353 Dist. restrs. and SS energy: 17.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1230.910456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.910456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.178516 (E_RNA) where: Base-Base interactions energy: -892.813 where: short stacking energy: -343.064 Base-Backbone interact. energy: -1.638 local terms energy: -355.727235 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -73.821 flat angles C4'-P-C4' energy: -78.804 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: 19.268 (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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1583.154216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.154216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.305744 (E_RNA) where: Base-Base interactions energy: -1152.042 where: short stacking energy: -454.802 Base-Backbone interact. energy: -0.554 local terms energy: -442.709337 where: bonds (distance) C4'-P energy: -82.796 bonds (distance) P-C4' energy: -84.482 flat angles C4'-P-C4' energy: -93.857 flat angles P-C4'-P energy: -60.932 tors. eta vs tors. theta energy: -120.642 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1529.698083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.698083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.185726 (E_RNA) where: Base-Base interactions energy: -1093.308 where: short stacking energy: -440.786 Base-Backbone interact. energy: -2.864 local terms energy: -440.013891 where: bonds (distance) C4'-P energy: -81.633 bonds (distance) P-C4' energy: -79.256 flat angles C4'-P-C4' energy: -96.366 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -118.394 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: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1503.987168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.987168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.133000 (E_RNA) where: Base-Base interactions energy: -1075.325 where: short stacking energy: -439.682 Base-Backbone interact. energy: -1.410 local terms energy: -432.397993 where: bonds (distance) C4'-P energy: -87.292 bonds (distance) P-C4' energy: -79.278 flat angles C4'-P-C4' energy: -94.882 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -121.144 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1454.152426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.152426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.986552 (E_RNA) where: Base-Base interactions energy: -1055.695 where: short stacking energy: -416.135 Base-Backbone interact. energy: -2.984 local terms energy: -412.307072 where: bonds (distance) C4'-P energy: -75.774 bonds (distance) P-C4' energy: -91.395 flat angles C4'-P-C4' energy: -82.032 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -117.032 Dist. restrs. and SS energy: 16.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1407.018476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.018476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.210515 (E_RNA) where: Base-Base interactions energy: -1029.063 where: short stacking energy: -415.382 Base-Backbone interact. energy: -0.145 local terms energy: -387.002446 where: bonds (distance) C4'-P energy: -75.772 bonds (distance) P-C4' energy: -74.801 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -108.403 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: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1354.738797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.738797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.361852 (E_RNA) where: Base-Base interactions energy: -982.669 where: short stacking energy: -388.930 Base-Backbone interact. energy: -1.856 local terms energy: -396.837270 where: bonds (distance) C4'-P energy: -84.343 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -87.107 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -111.985 Dist. restrs. and SS energy: 26.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1332.329600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.329600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.899276 (E_RNA) where: Base-Base interactions energy: -953.604 where: short stacking energy: -385.192 Base-Backbone interact. energy: -1.131 local terms energy: -385.163953 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -76.452 flat angles C4'-P-C4' energy: -89.879 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -96.226 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1358.893999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.893999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.335263 (E_RNA) where: Base-Base interactions energy: -1001.135 where: short stacking energy: -407.238 Base-Backbone interact. energy: -0.777 local terms energy: -375.423699 where: bonds (distance) C4'-P energy: -72.229 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -57.530 tors. eta vs tors. theta energy: -110.396 Dist. restrs. and SS energy: 18.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1251.146702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.146702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.262489 (E_RNA) where: Base-Base interactions energy: -903.482 where: short stacking energy: -357.817 Base-Backbone interact. energy: -2.505 local terms energy: -358.275295 where: bonds (distance) C4'-P energy: -88.294 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -88.881 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -91.955 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1233.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.710851 (E_RNA) where: Base-Base interactions energy: -892.164 where: short stacking energy: -358.710 Base-Backbone interact. energy: -2.976 local terms energy: -351.570698 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -58.988 tors. eta vs tors. theta energy: -97.059 Dist. restrs. and SS energy: 13.556 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1577.697280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.697280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.305633 (E_RNA) where: Base-Base interactions energy: -1121.399 where: short stacking energy: -443.817 Base-Backbone interact. energy: -1.525 local terms energy: -459.381737 where: bonds (distance) C4'-P energy: -88.114 bonds (distance) P-C4' energy: -87.440 flat angles C4'-P-C4' energy: -95.278 flat angles P-C4'-P energy: -63.090 tors. eta vs tors. theta energy: -125.459 Dist. restrs. and SS energy: 4.608 (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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1584.334167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.334167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.876702 (E_RNA) where: Base-Base interactions energy: -1127.702 where: short stacking energy: -450.915 Base-Backbone interact. energy: -0.435 local terms energy: -463.739757 where: bonds (distance) C4'-P energy: -84.926 bonds (distance) P-C4' energy: -90.879 flat angles C4'-P-C4' energy: -94.993 flat angles P-C4'-P energy: -66.841 tors. eta vs tors. theta energy: -126.101 Dist. restrs. and SS energy: 7.543 (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: 36 Temperature: 1.000000 Total energy: -1515.663409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.663409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.874959 (E_RNA) where: Base-Base interactions energy: -1079.138 where: short stacking energy: -443.439 Base-Backbone interact. energy: -1.934 local terms energy: -443.803080 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -87.089 flat angles C4'-P-C4' energy: -91.159 flat angles P-C4'-P energy: -75.599 tors. eta vs tors. theta energy: -124.267 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1451.331465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.331465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.130847 (E_RNA) where: Base-Base interactions energy: -1030.203 where: short stacking energy: -410.414 Base-Backbone interact. energy: 0.760 local terms energy: -440.688269 where: bonds (distance) C4'-P energy: -79.711 bonds (distance) P-C4' energy: -81.774 flat angles C4'-P-C4' energy: -94.918 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -115.055 Dist. restrs. and SS energy: 18.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1394.543019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.543019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.376389 (E_RNA) where: Base-Base interactions energy: -997.606 where: short stacking energy: -397.830 Base-Backbone interact. energy: 6.047 local terms energy: -413.817511 where: bonds (distance) C4'-P energy: -82.664 bonds (distance) P-C4' energy: -83.436 flat angles C4'-P-C4' energy: -93.912 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -100.921 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1351.182125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.182125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.993126 (E_RNA) where: Base-Base interactions energy: -985.832 where: short stacking energy: -401.080 Base-Backbone interact. energy: 0.685 local terms energy: -391.846421 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -82.919 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: -107.301 Dist. restrs. and SS energy: 25.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1349.240828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.240828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.034533 (E_RNA) where: Base-Base interactions energy: -987.840 where: short stacking energy: -395.316 Base-Backbone interact. energy: 1.005 local terms energy: -375.199265 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -81.839 flat angles C4'-P-C4' energy: -69.890 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -121.354 Dist. restrs. and SS energy: 12.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1270.359704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.359704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.141696 (E_RNA) where: Base-Base interactions energy: -924.972 where: short stacking energy: -371.407 Base-Backbone interact. energy: 4.513 local terms energy: -358.682756 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -95.314 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1235.909711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.909711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.628852 (E_RNA) where: Base-Base interactions energy: -893.767 where: short stacking energy: -361.549 Base-Backbone interact. energy: 1.028 local terms energy: -353.889653 where: bonds (distance) C4'-P energy: -73.923 bonds (distance) P-C4' energy: -78.061 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -95.965 Dist. restrs. and SS energy: 10.719 (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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1211.928260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.928260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.564960 (E_RNA) where: Base-Base interactions energy: -868.544 where: short stacking energy: -358.141 Base-Backbone interact. energy: 1.375 local terms energy: -361.396262 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -85.005 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -93.896 Dist. restrs. and SS energy: 16.637 (S_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: 37 Temperature: 0.900000 Total energy: -1572.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.079139 (E_RNA) where: Base-Base interactions energy: -1147.882 where: short stacking energy: -465.586 Base-Backbone interact. energy: -0.144 local terms energy: -432.052929 where: bonds (distance) C4'-P energy: -73.352 bonds (distance) P-C4' energy: -74.777 flat angles C4'-P-C4' energy: -94.053 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -127.275 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1551.148244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.148244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.252787 (E_RNA) where: Base-Base interactions energy: -1104.673 where: short stacking energy: -461.219 Base-Backbone interact. energy: -3.199 local terms energy: -450.380542 where: bonds (distance) C4'-P energy: -83.559 bonds (distance) P-C4' energy: -83.915 flat angles C4'-P-C4' energy: -91.366 flat angles P-C4'-P energy: -66.741 tors. eta vs tors. theta energy: -124.800 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1520.740092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.740092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.868066 (E_RNA) where: Base-Base interactions energy: -1098.406 where: short stacking energy: -446.860 Base-Backbone interact. energy: 0.590 local terms energy: -432.051935 where: bonds (distance) C4'-P energy: -74.292 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -94.045 flat angles P-C4'-P energy: -63.753 tors. eta vs tors. theta energy: -126.161 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1453.082624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.082624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.226845 (E_RNA) where: Base-Base interactions energy: -1059.571 where: short stacking energy: -424.730 Base-Backbone interact. energy: -1.618 local terms energy: -404.038010 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -95.351 flat angles P-C4'-P energy: -61.615 tors. eta vs tors. theta energy: -116.629 Dist. restrs. and SS energy: 12.144 (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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1404.748262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.748262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.181870 (E_RNA) where: Base-Base interactions energy: -1006.067 where: short stacking energy: -405.964 Base-Backbone interact. energy: 0.561 local terms energy: -408.676042 where: bonds (distance) C4'-P energy: -79.358 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -89.158 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -96.990 Dist. restrs. and SS energy: 9.434 (S_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: 37 Temperature: 1.150000 Total energy: -1398.251327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.251327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.390090 (E_RNA) where: Base-Base interactions energy: -1036.937 where: short stacking energy: -389.202 Base-Backbone interact. energy: -1.538 local terms energy: -377.915086 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -68.794 flat angles C4'-P-C4' energy: -90.055 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -106.590 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1308.494325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.494325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.223483 (E_RNA) where: Base-Base interactions energy: -959.004 where: short stacking energy: -383.979 Base-Backbone interact. energy: -1.987 local terms energy: -372.232329 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -76.005 flat angles C4'-P-C4' energy: -88.788 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -105.406 Dist. restrs. and SS energy: 24.729 (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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1296.449844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.449844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.873517 (E_RNA) where: Base-Base interactions energy: -963.365 where: short stacking energy: -377.864 Base-Backbone interact. energy: -1.086 local terms energy: -352.422912 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 20.424 (S_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: 37 Temperature: 1.300000 Total energy: -1237.330327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.330327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.950654 (E_RNA) where: Base-Base interactions energy: -883.419 where: short stacking energy: -353.926 Base-Backbone interact. energy: -0.308 local terms energy: -366.223785 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -101.462 Dist. restrs. and SS energy: 12.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1243.476335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.476335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.803474 (E_RNA) where: Base-Base interactions energy: -905.375 where: short stacking energy: -353.875 Base-Backbone interact. energy: -0.823 local terms energy: -345.605607 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -94.675 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1580.857935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.857935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.191400 (E_RNA) where: Base-Base interactions energy: -1115.994 where: short stacking energy: -456.922 Base-Backbone interact. energy: -2.684 local terms energy: -468.514235 where: bonds (distance) C4'-P energy: -91.381 bonds (distance) P-C4' energy: -90.672 flat angles C4'-P-C4' energy: -92.772 flat angles P-C4'-P energy: -67.347 tors. eta vs tors. theta energy: -126.342 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1547.701830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.701830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.499245 (E_RNA) where: Base-Base interactions energy: -1107.829 where: short stacking energy: -436.302 Base-Backbone interact. energy: 0.831 local terms energy: -445.501040 where: bonds (distance) C4'-P energy: -78.935 bonds (distance) P-C4' energy: -81.951 flat angles C4'-P-C4' energy: -92.936 flat angles P-C4'-P energy: -69.938 tors. eta vs tors. theta energy: -121.741 Dist. restrs. and SS energy: 4.797 (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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1520.187530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.187530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.610130 (E_RNA) where: Base-Base interactions energy: -1107.645 where: short stacking energy: -454.213 Base-Backbone interact. energy: 3.218 local terms energy: -422.182792 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -85.546 flat angles C4'-P-C4' energy: -85.603 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -124.939 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1457.881429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.881429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.782584 (E_RNA) where: Base-Base interactions energy: -1053.186 where: short stacking energy: -415.998 Base-Backbone interact. energy: -4.092 local terms energy: -419.504446 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -73.252 flat angles C4'-P-C4' energy: -88.055 flat angles P-C4'-P energy: -57.587 tors. eta vs tors. theta energy: -113.933 Dist. restrs. and SS energy: 18.901 (S_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: 38 Temperature: 1.100000 Total energy: -1434.741692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.741692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.414937 (E_RNA) where: Base-Base interactions energy: -1054.406 where: short stacking energy: -413.947 Base-Backbone interact. energy: -2.300 local terms energy: -396.708663 where: bonds (distance) C4'-P energy: -75.763 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -62.787 tors. eta vs tors. theta energy: -109.217 Dist. restrs. and SS energy: 18.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1396.012843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.012843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.510746 (E_RNA) where: Base-Base interactions energy: -1012.161 where: short stacking energy: -417.587 Base-Backbone interact. energy: -1.081 local terms energy: -389.269064 where: bonds (distance) C4'-P energy: -71.722 bonds (distance) P-C4' energy: -76.702 flat angles C4'-P-C4' energy: -83.073 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -103.950 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1351.188574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.188574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.614923 (E_RNA) where: Base-Base interactions energy: -970.714 where: short stacking energy: -384.536 Base-Backbone interact. energy: 0.631 local terms energy: -393.531784 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -86.657 flat angles C4'-P-C4' energy: -88.992 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -99.287 Dist. restrs. and SS energy: 12.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1321.168580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.168580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.111051 (E_RNA) where: Base-Base interactions energy: -966.540 where: short stacking energy: -405.442 Base-Backbone interact. energy: 5.900 local terms energy: -386.471705 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -78.016 flat angles C4'-P-C4' energy: -90.632 flat angles P-C4'-P energy: -51.841 tors. eta vs tors. theta energy: -106.262 Dist. restrs. and SS energy: 25.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1272.207676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.207676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.804844 (E_RNA) where: Base-Base interactions energy: -929.890 where: short stacking energy: -376.061 Base-Backbone interact. energy: -1.279 local terms energy: -350.636372 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -53.910 tors. eta vs tors. theta energy: -98.655 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1206.599018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.599018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.047464 (E_RNA) where: Base-Base interactions energy: -886.656 where: short stacking energy: -354.570 Base-Backbone interact. energy: -1.838 local terms energy: -338.553375 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -83.814 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -86.357 Dist. restrs. and SS energy: 20.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1582.381903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.381903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.468829 (E_RNA) where: Base-Base interactions energy: -1122.317 where: short stacking energy: -450.186 Base-Backbone interact. energy: -3.436 local terms energy: -466.715383 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -84.918 flat angles C4'-P-C4' energy: -102.298 flat angles P-C4'-P energy: -72.684 tors. eta vs tors. theta energy: -129.262 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1543.552113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.224928 (E_RNA) where: Base-Base interactions energy: -1100.330 where: short stacking energy: -438.383 Base-Backbone interact. energy: -2.112 local terms energy: -449.783134 where: bonds (distance) C4'-P energy: -82.276 bonds (distance) P-C4' energy: -84.595 flat angles C4'-P-C4' energy: -87.468 flat angles P-C4'-P energy: -69.668 tors. eta vs tors. theta energy: -125.776 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: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1526.575554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.575554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.874303 (E_RNA) where: Base-Base interactions energy: -1100.480 where: short stacking energy: -453.852 Base-Backbone interact. energy: 0.350 local terms energy: -436.744461 where: bonds (distance) C4'-P energy: -79.650 bonds (distance) P-C4' energy: -81.444 flat angles C4'-P-C4' energy: -90.855 flat angles P-C4'-P energy: -63.062 tors. eta vs tors. theta energy: -121.734 Dist. restrs. and SS energy: 10.299 (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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1498.911895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.911895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.279085 (E_RNA) where: Base-Base interactions energy: -1079.953 where: short stacking energy: -435.663 Base-Backbone interact. energy: -2.892 local terms energy: -432.433735 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -90.407 flat angles C4'-P-C4' energy: -95.535 flat angles P-C4'-P energy: -57.308 tors. eta vs tors. theta energy: -120.553 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1426.349816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.349816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.695771 (E_RNA) where: Base-Base interactions energy: -1018.711 where: short stacking energy: -409.704 Base-Backbone interact. energy: -1.507 local terms energy: -419.477305 where: bonds (distance) C4'-P energy: -77.277 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -88.703 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -111.957 Dist. restrs. and SS energy: 13.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1384.420737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.420737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.424999 (E_RNA) where: Base-Base interactions energy: -1009.207 where: short stacking energy: -404.734 Base-Backbone interact. energy: 2.591 local terms energy: -384.809097 where: bonds (distance) C4'-P energy: -63.622 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -89.684 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -107.758 Dist. restrs. and SS energy: 7.004 (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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1313.195013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.195013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.556026 (E_RNA) where: Base-Base interactions energy: -928.877 where: short stacking energy: -368.720 Base-Backbone interact. energy: -1.227 local terms energy: -392.452687 where: bonds (distance) C4'-P energy: -71.971 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -89.349 flat angles P-C4'-P energy: -69.233 tors. eta vs tors. theta energy: -94.516 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1331.743380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.743380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.424413 (E_RNA) where: Base-Base interactions energy: -990.105 where: short stacking energy: -393.814 Base-Backbone interact. energy: -2.685 local terms energy: -373.634475 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -80.823 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -115.398 Dist. restrs. and SS energy: 34.681 (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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1251.954616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.954616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.670520 (E_RNA) where: Base-Base interactions energy: -896.866 where: short stacking energy: -347.852 Base-Backbone interact. energy: -2.023 local terms energy: -368.781728 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -74.309 flat angles C4'-P-C4' energy: -87.538 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -92.823 Dist. restrs. and SS energy: 15.716 (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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1224.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.738924 (E_RNA) where: Base-Base interactions energy: -882.086 where: short stacking energy: -335.450 Base-Backbone interact. energy: -1.982 local terms energy: -357.670662 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -77.196 flat angles C4'-P-C4' energy: -72.229 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -91.182 Dist. restrs. and SS energy: 17.028 (S_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: 40 Temperature: 0.900000 Total energy: -1572.283552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.283552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.514433 (E_RNA) where: Base-Base interactions energy: -1116.268 where: short stacking energy: -437.068 Base-Backbone interact. energy: -1.520 local terms energy: -463.727083 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -90.674 flat angles C4'-P-C4' energy: -94.768 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -128.126 Dist. restrs. and SS energy: 9.231 (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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1584.065547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.065547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.016423 (E_RNA) where: Base-Base interactions energy: -1135.198 where: short stacking energy: -455.120 Base-Backbone interact. energy: -0.546 local terms energy: -460.272360 where: bonds (distance) C4'-P energy: -76.514 bonds (distance) P-C4' energy: -90.462 flat angles C4'-P-C4' energy: -102.829 flat angles P-C4'-P energy: -65.011 tors. eta vs tors. theta energy: -125.456 Dist. restrs. and SS energy: 11.951 (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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1521.590763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.590763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.615222 (E_RNA) where: Base-Base interactions energy: -1098.687 where: short stacking energy: -444.335 Base-Backbone interact. energy: -0.576 local terms energy: -436.352311 where: bonds (distance) C4'-P energy: -76.154 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -96.752 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -124.376 Dist. restrs. and SS energy: 14.024 (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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1490.432993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.432993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.338502 (E_RNA) where: Base-Base interactions energy: -1081.381 where: short stacking energy: -446.434 Base-Backbone interact. energy: -3.553 local terms energy: -415.404371 where: bonds (distance) C4'-P energy: -80.294 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -89.500 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -121.404 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1417.164238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.164238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.049838 (E_RNA) where: Base-Base interactions energy: -1037.953 where: short stacking energy: -423.864 Base-Backbone interact. energy: -2.001 local terms energy: -390.096092 where: bonds (distance) C4'-P energy: -76.205 bonds (distance) P-C4' energy: -73.521 flat angles C4'-P-C4' energy: -92.777 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -108.048 Dist. restrs. and SS energy: 12.886 (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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1381.697407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.697407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.999062 (E_RNA) where: Base-Base interactions energy: -985.102 where: short stacking energy: -388.769 Base-Backbone interact. energy: -0.539 local terms energy: -406.358102 where: bonds (distance) C4'-P energy: -74.840 bonds (distance) P-C4' energy: -83.723 flat angles C4'-P-C4' energy: -86.230 flat angles P-C4'-P energy: -64.889 tors. eta vs tors. theta energy: -96.676 Dist. restrs. and SS energy: 10.302 (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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1326.855792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.855792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.051749 (E_RNA) where: Base-Base interactions energy: -954.304 where: short stacking energy: -392.568 Base-Backbone interact. energy: -0.763 local terms energy: -376.984182 where: bonds (distance) C4'-P energy: -71.597 bonds (distance) P-C4' energy: -78.339 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -101.958 Dist. restrs. and SS energy: 5.196 (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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1346.867069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.867069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.723425 (E_RNA) where: Base-Base interactions energy: -983.368 where: short stacking energy: -406.922 Base-Backbone interact. energy: -3.825 local terms energy: -383.530855 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -94.848 flat angles P-C4'-P energy: -55.846 tors. eta vs tors. theta energy: -114.814 Dist. restrs. and SS energy: 23.856 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1286.282235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.282235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.561732 (E_RNA) where: Base-Base interactions energy: -941.174 where: short stacking energy: -345.749 Base-Backbone interact. energy: -0.926 local terms energy: -353.461889 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -63.622 tors. eta vs tors. theta energy: -89.635 Dist. restrs. and SS energy: 9.279 (S_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: 40 Temperature: 1.350000 Total energy: -1234.245747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.245747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.597306 (E_RNA) where: Base-Base interactions energy: -930.395 where: short stacking energy: -344.811 Base-Backbone interact. energy: -2.847 local terms energy: -316.355098 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -80.893 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -87.226 Dist. restrs. and SS energy: 15.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1588.353764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.353764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.352590 (E_RNA) where: Base-Base interactions energy: -1123.976 where: short stacking energy: -457.519 Base-Backbone interact. energy: -2.986 local terms energy: -472.390684 where: bonds (distance) C4'-P energy: -85.715 bonds (distance) P-C4' energy: -85.059 flat angles C4'-P-C4' energy: -97.604 flat angles P-C4'-P energy: -71.378 tors. eta vs tors. theta energy: -132.635 Dist. restrs. and SS energy: 10.999 (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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1549.340869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.340869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.761658 (E_RNA) where: Base-Base interactions energy: -1105.505 where: short stacking energy: -446.645 Base-Backbone interact. energy: 0.073 local terms energy: -459.330350 where: bonds (distance) C4'-P energy: -85.904 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -89.427 flat angles P-C4'-P energy: -71.250 tors. eta vs tors. theta energy: -126.185 Dist. restrs. and SS energy: 15.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1521.954232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.954232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.176743 (E_RNA) where: Base-Base interactions energy: -1122.109 where: short stacking energy: -439.301 Base-Backbone interact. energy: 3.870 local terms energy: -416.937028 where: bonds (distance) C4'-P energy: -75.099 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -91.192 flat angles P-C4'-P energy: -55.688 tors. eta vs tors. theta energy: -120.281 Dist. restrs. and SS energy: 13.223 (S_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: 41 Temperature: 1.050000 Total energy: -1487.611837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.611837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.816306 (E_RNA) where: Base-Base interactions energy: -1068.786 where: short stacking energy: -423.984 Base-Backbone interact. energy: -0.111 local terms energy: -426.919109 where: bonds (distance) C4'-P energy: -75.112 bonds (distance) P-C4' energy: -81.919 flat angles C4'-P-C4' energy: -93.586 flat angles P-C4'-P energy: -70.018 tors. eta vs tors. theta energy: -106.284 Dist. restrs. and SS energy: 8.204 (S_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: 41 Temperature: 1.100000 Total energy: -1391.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.592249 (E_RNA) where: Base-Base interactions energy: -1014.459 where: short stacking energy: -432.652 Base-Backbone interact. energy: -0.226 local terms energy: -398.907746 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -79.796 flat angles C4'-P-C4' energy: -87.547 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -107.939 Dist. restrs. and SS energy: 21.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1370.023181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.023181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.747440 (E_RNA) where: Base-Base interactions energy: -1001.834 where: short stacking energy: -393.315 Base-Backbone interact. energy: -0.063 local terms energy: -375.850094 where: bonds (distance) C4'-P energy: -73.773 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -108.018 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1373.805371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.805371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.391768 (E_RNA) where: Base-Base interactions energy: -995.956 where: short stacking energy: -404.659 Base-Backbone interact. energy: 0.817 local terms energy: -388.252391 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -58.058 tors. eta vs tors. theta energy: -111.636 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1314.197289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.197289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.082139 (E_RNA) where: Base-Base interactions energy: -962.890 where: short stacking energy: -375.837 Base-Backbone interact. energy: -1.006 local terms energy: -364.185811 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -98.968 Dist. restrs. and SS energy: 13.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1299.652612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.652612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.068152 (E_RNA) where: Base-Base interactions energy: -966.603 where: short stacking energy: -400.554 Base-Backbone interact. energy: -1.839 local terms energy: -353.625804 where: bonds (distance) C4'-P energy: -73.676 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -110.141 Dist. restrs. and SS energy: 22.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1208.106483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.106483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.652926 (E_RNA) where: Base-Base interactions energy: -892.194 where: short stacking energy: -352.945 Base-Backbone interact. energy: -1.247 local terms energy: -330.212258 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -70.389 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -92.094 Dist. restrs. and SS energy: 15.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1573.453859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.453859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.771838 (E_RNA) where: Base-Base interactions energy: -1124.333 where: short stacking energy: -469.565 Base-Backbone interact. energy: -2.522 local terms energy: -457.916877 where: bonds (distance) C4'-P energy: -82.631 bonds (distance) P-C4' energy: -79.569 flat angles C4'-P-C4' energy: -94.902 flat angles P-C4'-P energy: -73.803 tors. eta vs tors. theta energy: -127.011 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1530.501553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.501553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.700123 (E_RNA) where: Base-Base interactions energy: -1103.116 where: short stacking energy: -433.333 Base-Backbone interact. energy: 0.997 local terms energy: -440.581128 where: bonds (distance) C4'-P energy: -77.519 bonds (distance) P-C4' energy: -81.338 flat angles C4'-P-C4' energy: -95.718 flat angles P-C4'-P energy: -60.911 tors. eta vs tors. theta energy: -125.095 Dist. restrs. and SS energy: 12.199 (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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1538.003952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.003952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.867854 (E_RNA) where: Base-Base interactions energy: -1108.781 where: short stacking energy: -460.714 Base-Backbone interact. energy: -0.962 local terms energy: -439.124766 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -85.685 flat angles C4'-P-C4' energy: -91.987 flat angles P-C4'-P energy: -59.308 tors. eta vs tors. theta energy: -124.707 Dist. restrs. and SS energy: 10.864 (S_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: 42 Temperature: 1.050000 Total energy: -1473.724525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.724525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.218577 (E_RNA) where: Base-Base interactions energy: -1055.463 where: short stacking energy: -437.204 Base-Backbone interact. energy: 2.156 local terms energy: -432.910986 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -75.547 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -70.555 tors. eta vs tors. theta energy: -121.211 Dist. restrs. and SS energy: 12.494 (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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1402.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.317982 (E_RNA) where: Base-Base interactions energy: -1005.545 where: short stacking energy: -415.631 Base-Backbone interact. energy: 1.218 local terms energy: -415.990301 where: bonds (distance) C4'-P energy: -71.782 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -92.251 flat angles P-C4'-P energy: -58.231 tors. eta vs tors. theta energy: -111.964 Dist. restrs. and SS energy: 18.003 (S_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: 42 Temperature: 1.150000 Total energy: -1361.636812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.636812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.224493 (E_RNA) where: Base-Base interactions energy: -992.354 where: short stacking energy: -373.244 Base-Backbone interact. energy: -1.153 local terms energy: -378.717217 where: bonds (distance) C4'-P energy: -70.432 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -83.303 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -108.014 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1377.847265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.847265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.041569 (E_RNA) where: Base-Base interactions energy: -1004.366 where: short stacking energy: -401.164 Base-Backbone interact. energy: -2.987 local terms energy: -378.688099 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -85.726 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -109.000 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1331.233271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.233271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.270786 (E_RNA) where: Base-Base interactions energy: -967.003 where: short stacking energy: -391.906 Base-Backbone interact. energy: 2.207 local terms energy: -380.475326 where: bonds (distance) C4'-P energy: -66.101 bonds (distance) P-C4' energy: -80.843 flat angles C4'-P-C4' energy: -79.016 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -97.755 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1318.423539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.423539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.384621 (E_RNA) where: Base-Base interactions energy: -961.619 where: short stacking energy: -391.409 Base-Backbone interact. energy: -2.538 local terms energy: -373.228108 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -59.010 tors. eta vs tors. theta energy: -111.224 Dist. restrs. and SS energy: 18.961 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1227.603970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.603970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.220004 (E_RNA) where: Base-Base interactions energy: -898.570 where: short stacking energy: -366.894 Base-Backbone interact. energy: -0.733 local terms energy: -352.916273 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -82.450 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -104.614 Dist. restrs. and SS energy: 24.616 (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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1563.742052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.742052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.467507 (E_RNA) where: Base-Base interactions energy: -1116.434 where: short stacking energy: -453.805 Base-Backbone interact. energy: -0.431 local terms energy: -457.602617 where: bonds (distance) C4'-P energy: -87.371 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -102.818 flat angles P-C4'-P energy: -69.197 tors. eta vs tors. theta energy: -121.999 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1585.575792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.575792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.689763 (E_RNA) where: Base-Base interactions energy: -1143.911 where: short stacking energy: -468.631 Base-Backbone interact. energy: 0.257 local terms energy: -452.036259 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -91.552 flat angles C4'-P-C4' energy: -95.045 flat angles P-C4'-P energy: -64.721 tors. eta vs tors. theta energy: -125.877 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1522.212477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.212477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.357163 (E_RNA) where: Base-Base interactions energy: -1114.395 where: short stacking energy: -439.706 Base-Backbone interact. energy: 0.568 local terms energy: -415.529932 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -102.559 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -117.300 Dist. restrs. and SS energy: 7.145 (S_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: 43 Temperature: 1.050000 Total energy: -1478.162758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.162758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.105427 (E_RNA) where: Base-Base interactions energy: -1062.357 where: short stacking energy: -438.436 Base-Backbone interact. energy: 2.559 local terms energy: -431.307498 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -95.586 flat angles P-C4'-P energy: -66.412 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 12.943 (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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1406.324232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.324232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.544427 (E_RNA) where: Base-Base interactions energy: -1022.772 where: short stacking energy: -414.618 Base-Backbone interact. energy: 1.689 local terms energy: -394.460701 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -76.531 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -112.757 Dist. restrs. and SS energy: 9.220 (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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1364.741624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.741624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.573896 (E_RNA) where: Base-Base interactions energy: -980.585 where: short stacking energy: -400.809 Base-Backbone interact. energy: 0.517 local terms energy: -396.506234 where: bonds (distance) C4'-P energy: -71.694 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -84.682 flat angles P-C4'-P energy: -56.887 tors. eta vs tors. theta energy: -111.350 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1347.551996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.551996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.719649 (E_RNA) where: Base-Base interactions energy: -962.468 where: short stacking energy: -384.555 Base-Backbone interact. energy: -2.526 local terms energy: -393.725358 where: bonds (distance) C4'-P energy: -74.452 bonds (distance) P-C4' energy: -74.172 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -105.387 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1352.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.924462 (E_RNA) where: Base-Base interactions energy: -980.556 where: short stacking energy: -390.682 Base-Backbone interact. energy: -0.796 local terms energy: -385.572496 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -85.052 flat angles C4'-P-C4' energy: -87.864 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -104.076 Dist. restrs. and SS energy: 14.822 (S_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: 43 Temperature: 1.300000 Total energy: -1271.057410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.057410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.857297 (E_RNA) where: Base-Base interactions energy: -915.828 where: short stacking energy: -361.177 Base-Backbone interact. energy: 1.239 local terms energy: -366.267768 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -73.642 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -94.117 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1205.481427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.481427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.954799 (E_RNA) where: Base-Base interactions energy: -897.118 where: short stacking energy: -376.675 Base-Backbone interact. energy: 0.446 local terms energy: -342.283362 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -97.314 Dist. restrs. and SS energy: 33.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1580.342779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.342779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.935214 (E_RNA) where: Base-Base interactions energy: -1132.627 where: short stacking energy: -466.451 Base-Backbone interact. energy: -1.441 local terms energy: -460.867956 where: bonds (distance) C4'-P energy: -74.470 bonds (distance) P-C4' energy: -80.760 flat angles C4'-P-C4' energy: -92.132 flat angles P-C4'-P energy: -80.031 tors. eta vs tors. theta energy: -133.475 Dist. restrs. and SS energy: 14.592 (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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1554.511592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.511592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.941112 (E_RNA) where: Base-Base interactions energy: -1117.235 where: short stacking energy: -438.218 Base-Backbone interact. energy: -2.114 local terms energy: -450.592344 where: bonds (distance) C4'-P energy: -86.258 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -102.509 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -123.998 Dist. restrs. and SS energy: 15.430 (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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1535.664662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.664662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.666826 (E_RNA) where: Base-Base interactions energy: -1125.237 where: short stacking energy: -449.833 Base-Backbone interact. energy: -2.613 local terms energy: -421.817030 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -79.907 flat angles P-C4'-P energy: -63.194 tors. eta vs tors. theta energy: -127.061 Dist. restrs. and SS energy: 14.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1498.148456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.148456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.215099 (E_RNA) where: Base-Base interactions energy: -1085.665 where: short stacking energy: -450.459 Base-Backbone interact. energy: -2.260 local terms energy: -425.290120 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -102.474 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -114.854 Dist. restrs. and SS energy: 15.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1409.399724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.399724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.165019 (E_RNA) where: Base-Base interactions energy: -1006.205 where: short stacking energy: -425.276 Base-Backbone interact. energy: -0.558 local terms energy: -411.402251 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -79.438 flat angles C4'-P-C4' energy: -94.599 flat angles P-C4'-P energy: -62.536 tors. eta vs tors. theta energy: -103.471 Dist. restrs. and SS energy: 8.765 (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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1368.674708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.674708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.085014 (E_RNA) where: Base-Base interactions energy: -972.965 where: short stacking energy: -381.661 Base-Backbone interact. energy: -3.650 local terms energy: -402.469955 where: bonds (distance) C4'-P energy: -78.634 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -88.969 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -111.583 Dist. restrs. and SS energy: 10.410 (S_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: 44 Temperature: 1.200000 Total energy: -1370.192877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.192877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.815990 (E_RNA) where: Base-Base interactions energy: -1022.211 where: short stacking energy: -420.904 Base-Backbone interact. energy: 1.212 local terms energy: -365.816795 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -80.742 flat angles P-C4'-P energy: -56.098 tors. eta vs tors. theta energy: -112.356 Dist. restrs. and SS energy: 16.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1251.401771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.401771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.066561 (E_RNA) where: Base-Base interactions energy: -921.957 where: short stacking energy: -358.718 Base-Backbone interact. energy: 1.224 local terms energy: -343.334426 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -55.382 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: 12.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1239.586103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.586103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.083174 (E_RNA) where: Base-Base interactions energy: -906.372 where: short stacking energy: -348.758 Base-Backbone interact. energy: 0.094 local terms energy: -360.805137 where: bonds (distance) C4'-P energy: -72.480 bonds (distance) P-C4' energy: -78.668 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -98.451 Dist. restrs. and SS energy: 27.497 (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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1228.168177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.168177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.245394 (E_RNA) where: Base-Base interactions energy: -908.588 where: short stacking energy: -350.224 Base-Backbone interact. energy: -1.316 local terms energy: -334.342002 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -74.920 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -92.068 Dist. restrs. and SS energy: 16.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1580.046810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.046810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.718776 (E_RNA) where: Base-Base interactions energy: -1119.466 where: short stacking energy: -458.745 Base-Backbone interact. energy: -1.726 local terms energy: -472.526326 where: bonds (distance) C4'-P energy: -94.400 bonds (distance) P-C4' energy: -88.885 flat angles C4'-P-C4' energy: -99.000 flat angles P-C4'-P energy: -65.340 tors. eta vs tors. theta energy: -124.902 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1581.500389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.500389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.850232 (E_RNA) where: Base-Base interactions energy: -1131.576 where: short stacking energy: -458.870 Base-Backbone interact. energy: -2.066 local terms energy: -453.207999 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -80.435 flat angles C4'-P-C4' energy: -97.653 flat angles P-C4'-P energy: -64.995 tors. eta vs tors. theta energy: -126.384 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1525.145515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.145515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.479372 (E_RNA) where: Base-Base interactions energy: -1102.172 where: short stacking energy: -455.654 Base-Backbone interact. energy: -2.360 local terms energy: -432.947375 where: bonds (distance) C4'-P energy: -74.882 bonds (distance) P-C4' energy: -81.687 flat angles C4'-P-C4' energy: -87.408 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -131.555 Dist. restrs. and SS energy: 12.334 (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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1480.865557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.865557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.668593 (E_RNA) where: Base-Base interactions energy: -1073.695 where: short stacking energy: -447.475 Base-Backbone interact. energy: -0.311 local terms energy: -424.662585 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -81.644 flat angles C4'-P-C4' energy: -95.841 flat angles P-C4'-P energy: -54.755 tors. eta vs tors. theta energy: -124.167 Dist. restrs. and SS energy: 17.803 (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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1398.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.543512 (E_RNA) where: Base-Base interactions energy: -1008.396 where: short stacking energy: -407.935 Base-Backbone interact. energy: -2.593 local terms energy: -400.554166 where: bonds (distance) C4'-P energy: -76.212 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -92.692 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -105.752 Dist. restrs. and SS energy: 13.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1393.980563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.980563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.718948 (E_RNA) where: Base-Base interactions energy: -1003.451 where: short stacking energy: -393.701 Base-Backbone interact. energy: -1.291 local terms energy: -397.976651 where: bonds (distance) C4'-P energy: -83.347 bonds (distance) P-C4' energy: -85.758 flat angles C4'-P-C4' energy: -81.776 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1374.829110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.829110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.758662 (E_RNA) where: Base-Base interactions energy: -992.498 where: short stacking energy: -391.825 Base-Backbone interact. energy: 0.260 local terms energy: -390.520586 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -77.904 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -113.552 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1272.681774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.681774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.170306 (E_RNA) where: Base-Base interactions energy: -922.332 where: short stacking energy: -364.927 Base-Backbone interact. energy: 3.921 local terms energy: -362.759703 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -73.246 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -96.557 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1222.613277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.613277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.962483 (E_RNA) where: Base-Base interactions energy: -877.653 where: short stacking energy: -351.750 Base-Backbone interact. energy: -1.344 local terms energy: -368.965733 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -74.866 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -102.579 Dist. restrs. and SS energy: 25.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1219.983712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.983712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.535514 (E_RNA) where: Base-Base interactions energy: -889.653 where: short stacking energy: -355.557 Base-Backbone interact. energy: -2.927 local terms energy: -339.954966 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -89.597 Dist. restrs. and SS energy: 12.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1609.719994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.719994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.756401 (E_RNA) where: Base-Base interactions energy: -1165.217 where: short stacking energy: -460.114 Base-Backbone interact. energy: -1.721 local terms energy: -448.818742 where: bonds (distance) C4'-P energy: -81.399 bonds (distance) P-C4' energy: -84.932 flat angles C4'-P-C4' energy: -92.592 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -134.614 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1550.520071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.520071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.672163 (E_RNA) where: Base-Base interactions energy: -1120.448 where: short stacking energy: -450.687 Base-Backbone interact. energy: -3.254 local terms energy: -440.970109 where: bonds (distance) C4'-P energy: -82.432 bonds (distance) P-C4' energy: -74.356 flat angles C4'-P-C4' energy: -91.356 flat angles P-C4'-P energy: -62.376 tors. eta vs tors. theta energy: -130.450 Dist. restrs. and SS energy: 14.152 (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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1487.412159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.412159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.227211 (E_RNA) where: Base-Base interactions energy: -1082.315 where: short stacking energy: -426.804 Base-Backbone interact. energy: -0.602 local terms energy: -418.310087 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -87.158 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -67.279 tors. eta vs tors. theta energy: -111.275 Dist. restrs. and SS energy: 13.815 (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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1487.622918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.622918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.926068 (E_RNA) where: Base-Base interactions energy: -1080.237 where: short stacking energy: -463.488 Base-Backbone interact. energy: -3.247 local terms energy: -417.442356 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -66.594 tors. eta vs tors. theta energy: -129.003 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1409.993748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.993748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.266565 (E_RNA) where: Base-Base interactions energy: -1019.426 where: short stacking energy: -412.693 Base-Backbone interact. energy: -1.546 local terms energy: -401.294594 where: bonds (distance) C4'-P energy: -71.648 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -90.144 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -102.076 Dist. restrs. and SS energy: 12.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1378.107850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.107850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.833202 (E_RNA) where: Base-Base interactions energy: -1010.123 where: short stacking energy: -399.307 Base-Backbone interact. energy: 2.631 local terms energy: -382.341696 where: bonds (distance) C4'-P energy: -79.732 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -107.050 Dist. restrs. and SS energy: 11.725 (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: 46 Temperature: 1.200000 Total energy: -1367.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.913947 (E_RNA) where: Base-Base interactions energy: -964.952 where: short stacking energy: -403.657 Base-Backbone interact. energy: 1.456 local terms energy: -409.418719 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -93.269 flat angles C4'-P-C4' energy: -92.697 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -111.968 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1310.418384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.418384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.163521 (E_RNA) where: Base-Base interactions energy: -926.312 where: short stacking energy: -384.539 Base-Backbone interact. energy: 0.416 local terms energy: -396.267318 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -87.020 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -114.274 Dist. restrs. and SS energy: 11.745 (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: 46 Temperature: 1.300000 Total energy: -1245.613175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.613175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.910576 (E_RNA) where: Base-Base interactions energy: -889.723 where: short stacking energy: -357.137 Base-Backbone interact. energy: -1.771 local terms energy: -380.416669 where: bonds (distance) C4'-P energy: -66.358 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -107.717 Dist. restrs. and SS energy: 26.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1236.546473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.546473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.408497 (E_RNA) where: Base-Base interactions energy: -892.668 where: short stacking energy: -362.594 Base-Backbone interact. energy: -0.814 local terms energy: -353.926051 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -93.817 Dist. restrs. and SS energy: 10.862 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1586.414169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.414169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.874724 (E_RNA) where: Base-Base interactions energy: -1150.508 where: short stacking energy: -467.630 Base-Backbone interact. energy: -2.268 local terms energy: -444.098351 where: bonds (distance) C4'-P energy: -76.890 bonds (distance) P-C4' energy: -83.446 flat angles C4'-P-C4' energy: -96.306 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -125.603 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1525.197714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.197714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.397623 (E_RNA) where: Base-Base interactions energy: -1100.599 where: short stacking energy: -446.283 Base-Backbone interact. energy: -2.480 local terms energy: -436.318890 where: bonds (distance) C4'-P energy: -80.347 bonds (distance) P-C4' energy: -77.444 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -67.259 tors. eta vs tors. theta energy: -121.633 Dist. restrs. and SS energy: 14.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1491.488901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.488901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.911272 (E_RNA) where: Base-Base interactions energy: -1080.294 where: short stacking energy: -427.308 Base-Backbone interact. energy: -2.549 local terms energy: -422.068064 where: bonds (distance) C4'-P energy: -77.142 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -95.258 flat angles P-C4'-P energy: -62.257 tors. eta vs tors. theta energy: -115.120 Dist. restrs. and SS energy: 13.422 (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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1487.494364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.494364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.071898 (E_RNA) where: Base-Base interactions energy: -1052.505 where: short stacking energy: -433.723 Base-Backbone interact. energy: -3.903 local terms energy: -441.663656 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -83.374 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -60.196 tors. eta vs tors. theta energy: -124.501 Dist. restrs. and SS energy: 10.578 (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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1396.511604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.511604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.560087 (E_RNA) where: Base-Base interactions energy: -1038.282 where: short stacking energy: -415.115 Base-Backbone interact. energy: -2.028 local terms energy: -370.250890 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -50.196 tors. eta vs tors. theta energy: -105.376 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1371.781617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.781617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.251530 (E_RNA) where: Base-Base interactions energy: -1006.841 where: short stacking energy: -394.745 Base-Backbone interact. energy: 0.574 local terms energy: -381.984237 where: bonds (distance) C4'-P energy: -72.822 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -101.902 Dist. restrs. and SS energy: 16.470 (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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1330.202291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.202291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.126114 (E_RNA) where: Base-Base interactions energy: -973.419 where: short stacking energy: -385.833 Base-Backbone interact. energy: -1.944 local terms energy: -373.763080 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -81.010 flat angles C4'-P-C4' energy: -91.112 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -99.228 Dist. restrs. and SS energy: 18.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1298.047686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.047686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.692443 (E_RNA) where: Base-Base interactions energy: -926.360 where: short stacking energy: -374.071 Base-Backbone interact. energy: -1.261 local terms energy: -382.071577 where: bonds (distance) C4'-P energy: -68.197 bonds (distance) P-C4' energy: -80.893 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -57.759 tors. eta vs tors. theta energy: -96.144 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1219.940556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.940556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.351251 (E_RNA) where: Base-Base interactions energy: -923.138 where: short stacking energy: -373.269 Base-Backbone interact. energy: -1.085 local terms energy: -324.127971 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -91.992 Dist. restrs. and SS energy: 28.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1223.091572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.091572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.221351 (E_RNA) where: Base-Base interactions energy: -911.390 where: short stacking energy: -352.338 Base-Backbone interact. energy: -1.655 local terms energy: -331.176179 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -66.625 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -94.860 Dist. restrs. and SS energy: 21.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1609.209510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.209510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.870560 (E_RNA) where: Base-Base interactions energy: -1141.195 where: short stacking energy: -454.377 Base-Backbone interact. energy: -2.781 local terms energy: -472.894182 where: bonds (distance) C4'-P energy: -87.804 bonds (distance) P-C4' energy: -91.178 flat angles C4'-P-C4' energy: -96.087 flat angles P-C4'-P energy: -70.417 tors. eta vs tors. theta energy: -127.407 Dist. restrs. and SS energy: 7.661 (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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1531.549536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.549536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.581615 (E_RNA) where: Base-Base interactions energy: -1116.883 where: short stacking energy: -462.497 Base-Backbone interact. energy: 0.027 local terms energy: -422.725730 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -76.094 flat angles C4'-P-C4' energy: -88.841 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -116.498 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1539.315017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.315017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.798905 (E_RNA) where: Base-Base interactions energy: -1099.201 where: short stacking energy: -450.315 Base-Backbone interact. energy: -0.808 local terms energy: -455.790015 where: bonds (distance) C4'-P energy: -87.007 bonds (distance) P-C4' energy: -75.428 flat angles C4'-P-C4' energy: -92.403 flat angles P-C4'-P energy: -72.350 tors. eta vs tors. theta energy: -128.601 Dist. restrs. and SS energy: 16.484 (S_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: 48 Temperature: 1.050000 Total energy: -1485.782534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.782534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.414899 (E_RNA) where: Base-Base interactions energy: -1084.333 where: short stacking energy: -446.901 Base-Backbone interact. energy: -0.371 local terms energy: -409.711543 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -76.914 flat angles C4'-P-C4' energy: -82.205 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -123.769 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1413.414504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.414504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.954115 (E_RNA) where: Base-Base interactions energy: -1019.732 where: short stacking energy: -406.792 Base-Backbone interact. energy: 2.015 local terms energy: -408.237319 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -86.546 flat angles C4'-P-C4' energy: -86.246 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -113.218 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1412.441666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.441666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.126724 (E_RNA) where: Base-Base interactions energy: -1012.164 where: short stacking energy: -408.177 Base-Backbone interact. energy: -1.609 local terms energy: -409.354267 where: bonds (distance) C4'-P energy: -77.371 bonds (distance) P-C4' energy: -79.608 flat angles C4'-P-C4' energy: -89.668 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -113.554 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1332.141008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.141008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.578518 (E_RNA) where: Base-Base interactions energy: -976.125 where: short stacking energy: -376.654 Base-Backbone interact. energy: -1.453 local terms energy: -362.000071 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -75.679 flat angles C4'-P-C4' energy: -82.073 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -92.040 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1292.160490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.160490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.708815 (E_RNA) where: Base-Base interactions energy: -942.000 where: short stacking energy: -360.256 Base-Backbone interact. energy: -2.286 local terms energy: -362.423069 where: bonds (distance) C4'-P energy: -68.415 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -81.915 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -92.285 Dist. restrs. and SS energy: 14.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1260.260968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.260968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.325466 (E_RNA) where: Base-Base interactions energy: -888.694 where: short stacking energy: -352.071 Base-Backbone interact. energy: -1.555 local terms energy: -389.076342 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -80.502 flat angles C4'-P-C4' energy: -82.725 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: 19.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1257.299135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.299135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.328128 (E_RNA) where: Base-Base interactions energy: -926.994 where: short stacking energy: -355.444 Base-Backbone interact. energy: -1.969 local terms energy: -339.365901 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -96.938 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1614.040564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.040564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.428783 (E_RNA) where: Base-Base interactions energy: -1159.521 where: short stacking energy: -464.480 Base-Backbone interact. energy: -1.907 local terms energy: -458.001081 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -85.473 flat angles C4'-P-C4' energy: -90.301 flat angles P-C4'-P energy: -72.056 tors. eta vs tors. theta energy: -125.706 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1544.862860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.862860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.657919 (E_RNA) where: Base-Base interactions energy: -1112.663 where: short stacking energy: -454.898 Base-Backbone interact. energy: -2.671 local terms energy: -447.324193 where: bonds (distance) C4'-P energy: -83.667 bonds (distance) P-C4' energy: -82.042 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -67.604 tors. eta vs tors. theta energy: -124.286 Dist. restrs. and SS energy: 17.795 (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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1527.613376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.613376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.016244 (E_RNA) where: Base-Base interactions energy: -1083.120 where: short stacking energy: -447.045 Base-Backbone interact. energy: -1.541 local terms energy: -458.355594 where: bonds (distance) C4'-P energy: -78.321 bonds (distance) P-C4' energy: -87.720 flat angles C4'-P-C4' energy: -95.043 flat angles P-C4'-P energy: -68.881 tors. eta vs tors. theta energy: -128.391 Dist. restrs. and SS energy: 15.403 (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: 49 Temperature: 1.050000 Total energy: -1494.306355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.306355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.573674 (E_RNA) where: Base-Base interactions energy: -1091.538 where: short stacking energy: -443.852 Base-Backbone interact. energy: -2.853 local terms energy: -410.183407 where: bonds (distance) C4'-P energy: -73.146 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -96.617 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -120.411 Dist. restrs. and SS energy: 10.267 (S_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: 49 Temperature: 1.100000 Total energy: -1398.141876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.141876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.212283 (E_RNA) where: Base-Base interactions energy: -1018.459 where: short stacking energy: -419.185 Base-Backbone interact. energy: -1.056 local terms energy: -399.697286 where: bonds (distance) C4'-P energy: -80.104 bonds (distance) P-C4' energy: -67.200 flat angles C4'-P-C4' energy: -92.731 flat angles P-C4'-P energy: -55.824 tors. eta vs tors. theta energy: -103.838 Dist. restrs. and SS energy: 21.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1395.722729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.722729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.959807 (E_RNA) where: Base-Base interactions energy: -989.710 where: short stacking energy: -396.175 Base-Backbone interact. energy: -2.648 local terms energy: -414.601412 where: bonds (distance) C4'-P energy: -71.870 bonds (distance) P-C4' energy: -81.960 flat angles C4'-P-C4' energy: -87.602 flat angles P-C4'-P energy: -65.580 tors. eta vs tors. theta energy: -107.589 Dist. restrs. and SS energy: 11.237 (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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1332.475524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.475524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.476968 (E_RNA) where: Base-Base interactions energy: -960.070 where: short stacking energy: -397.441 Base-Backbone interact. energy: -0.040 local terms energy: -384.367168 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -89.495 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -106.879 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1261.217406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.217406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.878205 (E_RNA) where: Base-Base interactions energy: -914.832 where: short stacking energy: -365.318 Base-Backbone interact. energy: 0.534 local terms energy: -366.579585 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -79.229 flat angles P-C4'-P energy: -64.171 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 19.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1258.835937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.835937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.112242 (E_RNA) where: Base-Base interactions energy: -935.148 where: short stacking energy: -378.606 Base-Backbone interact. energy: -0.216 local terms energy: -336.748817 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -78.797 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -99.468 Dist. restrs. and SS energy: 13.276 (S_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: 49 Temperature: 1.350000 Total energy: -1220.919771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.919771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.285490 (E_RNA) where: Base-Base interactions energy: -891.807 where: short stacking energy: -360.629 Base-Backbone interact. energy: 1.932 local terms energy: -349.410206 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -92.748 Dist. restrs. and SS energy: 18.366 (S_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: 50 Temperature: 0.900000 Total energy: -1618.762553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.762553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.931171 (E_RNA) where: Base-Base interactions energy: -1175.368 where: short stacking energy: -473.586 Base-Backbone interact. energy: -0.687 local terms energy: -448.876119 where: bonds (distance) C4'-P energy: -81.206 bonds (distance) P-C4' energy: -86.524 flat angles C4'-P-C4' energy: -98.569 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -128.182 Dist. restrs. and SS energy: 6.169 (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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1535.079683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.079683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.407332 (E_RNA) where: Base-Base interactions energy: -1096.579 where: short stacking energy: -431.058 Base-Backbone interact. energy: -4.192 local terms energy: -443.637022 where: bonds (distance) C4'-P energy: -85.433 bonds (distance) P-C4' energy: -77.975 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -127.392 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1528.839512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.839512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.577819 (E_RNA) where: Base-Base interactions energy: -1107.715 where: short stacking energy: -434.647 Base-Backbone interact. energy: 0.030 local terms energy: -438.892765 where: bonds (distance) C4'-P energy: -82.216 bonds (distance) P-C4' energy: -80.553 flat angles C4'-P-C4' energy: -95.561 flat angles P-C4'-P energy: -59.183 tors. eta vs tors. theta energy: -121.379 Dist. restrs. and SS energy: 17.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1497.213717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.213717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.633812 (E_RNA) where: Base-Base interactions energy: -1076.464 where: short stacking energy: -434.169 Base-Backbone interact. energy: -1.357 local terms energy: -436.812230 where: bonds (distance) C4'-P energy: -84.706 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -98.858 flat angles P-C4'-P energy: -61.318 tors. eta vs tors. theta energy: -118.232 Dist. restrs. and SS energy: 17.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1402.851719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.851719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.417342 (E_RNA) where: Base-Base interactions energy: -1033.864 where: short stacking energy: -402.832 Base-Backbone interact. energy: 4.252 local terms energy: -386.805835 where: bonds (distance) C4'-P energy: -78.486 bonds (distance) P-C4' energy: -73.714 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -101.968 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1385.479451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.479451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.417090 (E_RNA) where: Base-Base interactions energy: -980.465 where: short stacking energy: -398.394 Base-Backbone interact. energy: -2.592 local terms energy: -415.359597 where: bonds (distance) C4'-P energy: -75.070 bonds (distance) P-C4' energy: -75.383 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -113.646 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1357.051498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.051498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.181087 (E_RNA) where: Base-Base interactions energy: -998.619 where: short stacking energy: -419.466 Base-Backbone interact. energy: 0.665 local terms energy: -373.226990 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -60.825 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -119.589 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1263.992203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.992203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.330963 (E_RNA) where: Base-Base interactions energy: -908.967 where: short stacking energy: -363.911 Base-Backbone interact. energy: -1.789 local terms energy: -371.574715 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -66.277 flat angles C4'-P-C4' energy: -88.015 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -96.215 Dist. restrs. and SS energy: 18.339 (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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1236.564906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.564906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.645599 (E_RNA) where: Base-Base interactions energy: -895.892 where: short stacking energy: -345.227 Base-Backbone interact. energy: 0.479 local terms energy: -351.233185 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -77.537 flat angles C4'-P-C4' energy: -84.248 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -85.859 Dist. restrs. and SS energy: 10.081 (S_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: 50 Temperature: 1.350000 Total energy: -1226.231929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.231929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.981809 (E_RNA) where: Base-Base interactions energy: -890.855 where: short stacking energy: -336.110 Base-Backbone interact. energy: -4.392 local terms energy: -336.734929 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -84.962 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1628.860225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.860225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.606631 (E_RNA) where: Base-Base interactions energy: -1166.059 where: short stacking energy: -463.091 Base-Backbone interact. energy: -1.126 local terms energy: -466.421579 where: bonds (distance) C4'-P energy: -91.237 bonds (distance) P-C4' energy: -82.780 flat angles C4'-P-C4' energy: -93.500 flat angles P-C4'-P energy: -66.775 tors. eta vs tors. theta energy: -132.129 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1536.636259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.636259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.540841 (E_RNA) where: Base-Base interactions energy: -1097.326 where: short stacking energy: -446.771 Base-Backbone interact. energy: -0.587 local terms energy: -450.626953 where: bonds (distance) C4'-P energy: -85.239 bonds (distance) P-C4' energy: -83.259 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -73.875 tors. eta vs tors. theta energy: -120.440 Dist. restrs. and SS energy: 11.905 (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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1547.851769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.851769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.178100 (E_RNA) where: Base-Base interactions energy: -1095.137 where: short stacking energy: -452.702 Base-Backbone interact. energy: -1.316 local terms energy: -458.724445 where: bonds (distance) C4'-P energy: -81.477 bonds (distance) P-C4' energy: -92.969 flat angles C4'-P-C4' energy: -100.961 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -125.017 Dist. restrs. and SS energy: 7.326 (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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1511.952135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.952135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.791864 (E_RNA) where: Base-Base interactions energy: -1099.096 where: short stacking energy: -445.675 Base-Backbone interact. energy: -1.117 local terms energy: -419.579427 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -69.034 flat angles C4'-P-C4' energy: -93.757 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -127.599 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1396.440640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.440640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.114926 (E_RNA) where: Base-Base interactions energy: -997.927 where: short stacking energy: -404.917 Base-Backbone interact. energy: -3.049 local terms energy: -409.138382 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -78.328 flat angles C4'-P-C4' energy: -91.621 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -106.565 Dist. restrs. and SS energy: 13.674 (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: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1364.661856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.661856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.669859 (E_RNA) where: Base-Base interactions energy: -993.557 where: short stacking energy: -392.503 Base-Backbone interact. energy: -2.071 local terms energy: -379.041791 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -86.157 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -102.485 Dist. restrs. and SS energy: 10.008 (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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1343.020125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.020125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.689886 (E_RNA) where: Base-Base interactions energy: -963.523 where: short stacking energy: -393.710 Base-Backbone interact. energy: 0.118 local terms energy: -393.285431 where: bonds (distance) C4'-P energy: -81.154 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -81.456 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -112.109 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1279.484322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.484322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.106759 (E_RNA) where: Base-Base interactions energy: -909.051 where: short stacking energy: -360.887 Base-Backbone interact. energy: 1.185 local terms energy: -381.241300 where: bonds (distance) C4'-P energy: -67.715 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -80.314 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -98.085 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1222.579803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.579803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.344488 (E_RNA) where: Base-Base interactions energy: -893.466 where: short stacking energy: -352.870 Base-Backbone interact. energy: -1.239 local terms energy: -347.640271 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -82.645 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -83.000 Dist. restrs. and SS energy: 19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1275.580783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.580783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.676094 (E_RNA) where: Base-Base interactions energy: -939.701 where: short stacking energy: -362.687 Base-Backbone interact. energy: 1.052 local terms energy: -348.026592 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -88.744 Dist. restrs. and SS energy: 11.095 (S_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: 52 Temperature: 0.900000 Total energy: -1618.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.349058 (E_RNA) where: Base-Base interactions energy: -1169.667 where: short stacking energy: -449.976 Base-Backbone interact. energy: 2.161 local terms energy: -456.843621 where: bonds (distance) C4'-P energy: -86.313 bonds (distance) P-C4' energy: -83.713 flat angles C4'-P-C4' energy: -91.756 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -137.291 Dist. restrs. and SS energy: 5.622 (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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1513.570726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.570726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.397185 (E_RNA) where: Base-Base interactions energy: -1089.078 where: short stacking energy: -434.800 Base-Backbone interact. energy: -3.747 local terms energy: -436.572258 where: bonds (distance) C4'-P energy: -78.656 bonds (distance) P-C4' energy: -84.122 flat angles C4'-P-C4' energy: -100.394 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -112.818 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1552.511813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.511813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.878185 (E_RNA) where: Base-Base interactions energy: -1090.722 where: short stacking energy: -452.455 Base-Backbone interact. energy: -2.515 local terms energy: -467.641322 where: bonds (distance) C4'-P energy: -89.258 bonds (distance) P-C4' energy: -78.352 flat angles C4'-P-C4' energy: -96.833 flat angles P-C4'-P energy: -71.445 tors. eta vs tors. theta energy: -131.753 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1502.443631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.443631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.398318 (E_RNA) where: Base-Base interactions energy: -1075.017 where: short stacking energy: -446.063 Base-Backbone interact. energy: -1.558 local terms energy: -439.824005 where: bonds (distance) C4'-P energy: -79.063 bonds (distance) P-C4' energy: -82.331 flat angles C4'-P-C4' energy: -96.454 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -126.082 Dist. restrs. and SS energy: 13.955 (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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1422.752793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.752793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.863406 (E_RNA) where: Base-Base interactions energy: -1023.641 where: short stacking energy: -429.808 Base-Backbone interact. energy: -1.929 local terms energy: -403.293544 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -75.263 flat angles C4'-P-C4' energy: -84.653 flat angles P-C4'-P energy: -64.361 tors. eta vs tors. theta energy: -111.215 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1350.302611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.302611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.857581 (E_RNA) where: Base-Base interactions energy: -962.461 where: short stacking energy: -378.630 Base-Backbone interact. energy: -3.125 local terms energy: -402.271627 where: bonds (distance) C4'-P energy: -73.013 bonds (distance) P-C4' energy: -84.303 flat angles C4'-P-C4' energy: -77.727 flat angles P-C4'-P energy: -63.626 tors. eta vs tors. theta energy: -103.603 Dist. restrs. and SS energy: 17.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1355.493173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.493173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.273409 (E_RNA) where: Base-Base interactions energy: -982.400 where: short stacking energy: -399.883 Base-Backbone interact. energy: -1.272 local terms energy: -384.601334 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -119.856 Dist. restrs. and SS energy: 12.780 (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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1304.219065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.219065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.494106 (E_RNA) where: Base-Base interactions energy: -924.504 where: short stacking energy: -381.848 Base-Backbone interact. energy: 4.060 local terms energy: -404.050923 where: bonds (distance) C4'-P energy: -82.605 bonds (distance) P-C4' energy: -78.977 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -108.061 Dist. restrs. and SS energy: 20.275 (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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1240.149955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.149955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.272621 (E_RNA) where: Base-Base interactions energy: -899.766 where: short stacking energy: -344.135 Base-Backbone interact. energy: -0.353 local terms energy: -362.153914 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -69.771 flat angles C4'-P-C4' energy: -84.316 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -82.697 Dist. restrs. and SS energy: 22.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1236.892390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.892390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.110840 (E_RNA) where: Base-Base interactions energy: -912.707 where: short stacking energy: -363.813 Base-Backbone interact. energy: -1.325 local terms energy: -332.078685 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -92.014 Dist. restrs. and SS energy: 9.218 (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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1622.767679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.767679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.097004 (E_RNA) where: Base-Base interactions energy: -1167.341 where: short stacking energy: -473.517 Base-Backbone interact. energy: -1.940 local terms energy: -457.816121 where: bonds (distance) C4'-P energy: -78.864 bonds (distance) P-C4' energy: -84.262 flat angles C4'-P-C4' energy: -99.281 flat angles P-C4'-P energy: -70.991 tors. eta vs tors. theta energy: -124.419 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1522.756099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.756099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.951737 (E_RNA) where: Base-Base interactions energy: -1116.689 where: short stacking energy: -446.364 Base-Backbone interact. energy: -1.295 local terms energy: -417.968131 where: bonds (distance) C4'-P energy: -75.406 bonds (distance) P-C4' energy: -81.363 flat angles C4'-P-C4' energy: -88.542 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -118.870 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1526.522690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.522690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.078756 (E_RNA) where: Base-Base interactions energy: -1078.825 where: short stacking energy: -443.280 Base-Backbone interact. energy: -1.086 local terms energy: -455.167361 where: bonds (distance) C4'-P energy: -74.552 bonds (distance) P-C4' energy: -88.663 flat angles C4'-P-C4' energy: -97.848 flat angles P-C4'-P energy: -65.137 tors. eta vs tors. theta energy: -128.968 Dist. restrs. and SS energy: 8.556 (S_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: 53 Temperature: 1.050000 Total energy: -1461.709735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.709735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.840508 (E_RNA) where: Base-Base interactions energy: -1044.727 where: short stacking energy: -429.911 Base-Backbone interact. energy: 2.299 local terms energy: -431.411857 where: bonds (distance) C4'-P energy: -92.200 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -88.991 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -116.449 Dist. restrs. and SS energy: 12.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1476.704377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.704377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.586736 (E_RNA) where: Base-Base interactions energy: -1060.774 where: short stacking energy: -426.983 Base-Backbone interact. energy: 1.267 local terms energy: -432.079139 where: bonds (distance) C4'-P energy: -77.613 bonds (distance) P-C4' energy: -85.606 flat angles C4'-P-C4' energy: -84.634 flat angles P-C4'-P energy: -66.119 tors. eta vs tors. theta energy: -118.107 Dist. restrs. and SS energy: 14.882 (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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1353.213024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.213024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.133294 (E_RNA) where: Base-Base interactions energy: -981.796 where: short stacking energy: -392.329 Base-Backbone interact. energy: -0.606 local terms energy: -378.731608 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -110.443 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1357.817458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.817458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.615919 (E_RNA) where: Base-Base interactions energy: -972.880 where: short stacking energy: -388.431 Base-Backbone interact. energy: 0.251 local terms energy: -391.986479 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -78.111 flat angles C4'-P-C4' energy: -77.823 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -119.291 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1284.972793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.972793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.184148 (E_RNA) where: Base-Base interactions energy: -925.717 where: short stacking energy: -362.072 Base-Backbone interact. energy: -1.169 local terms energy: -378.298066 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -60.591 tors. eta vs tors. theta energy: -98.466 Dist. restrs. and SS energy: 20.211 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1275.341278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.341278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.154326 (E_RNA) where: Base-Base interactions energy: -911.801 where: short stacking energy: -354.958 Base-Backbone interact. energy: 1.195 local terms energy: -378.548805 where: bonds (distance) C4'-P energy: -65.533 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -106.488 Dist. restrs. and SS energy: 13.813 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1219.685274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.685274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.769810 (E_RNA) where: Base-Base interactions energy: -887.458 where: short stacking energy: -346.299 Base-Backbone interact. energy: -2.216 local terms energy: -346.094958 where: bonds (distance) C4'-P energy: -68.805 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -93.259 Dist. restrs. and SS energy: 16.085 (S_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: 54 Temperature: 0.900000 Total energy: -1621.952761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.952761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.450677 (E_RNA) where: Base-Base interactions energy: -1164.016 where: short stacking energy: -474.947 Base-Backbone interact. energy: -0.711 local terms energy: -463.723027 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -86.784 flat angles C4'-P-C4' energy: -103.166 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -133.197 Dist. restrs. and SS energy: 6.498 (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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1558.709104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.709104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.012842 (E_RNA) where: Base-Base interactions energy: -1132.803 where: short stacking energy: -470.697 Base-Backbone interact. energy: 4.606 local terms energy: -442.815644 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -88.796 flat angles C4'-P-C4' energy: -97.587 flat angles P-C4'-P energy: -63.480 tors. eta vs tors. theta energy: -124.250 Dist. restrs. and SS energy: 12.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1541.713023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.713023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.204677 (E_RNA) where: Base-Base interactions energy: -1080.369 where: short stacking energy: -448.941 Base-Backbone interact. energy: -2.117 local terms energy: -463.718082 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -90.527 flat angles C4'-P-C4' energy: -94.879 flat angles P-C4'-P energy: -72.353 tors. eta vs tors. theta energy: -131.897 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1447.583462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.583462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.831695 (E_RNA) where: Base-Base interactions energy: -1025.577 where: short stacking energy: -422.179 Base-Backbone interact. energy: -0.359 local terms energy: -439.895105 where: bonds (distance) C4'-P energy: -77.487 bonds (distance) P-C4' energy: -84.042 flat angles C4'-P-C4' energy: -91.648 flat angles P-C4'-P energy: -64.949 tors. eta vs tors. theta energy: -121.770 Dist. restrs. and SS energy: 18.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1438.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.924876 (E_RNA) where: Base-Base interactions energy: -1024.965 where: short stacking energy: -430.454 Base-Backbone interact. energy: -1.176 local terms energy: -421.783966 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -77.850 flat angles C4'-P-C4' energy: -89.230 flat angles P-C4'-P energy: -57.866 tors. eta vs tors. theta energy: -114.810 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1423.327901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.327901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.444458 (E_RNA) where: Base-Base interactions energy: -1016.893 where: short stacking energy: -426.093 Base-Backbone interact. energy: -2.808 local terms energy: -423.743743 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -83.662 flat angles C4'-P-C4' energy: -82.811 flat angles P-C4'-P energy: -64.021 tors. eta vs tors. theta energy: -124.991 Dist. restrs. and SS energy: 20.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1343.368988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.368988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.991653 (E_RNA) where: Base-Base interactions energy: -987.623 where: short stacking energy: -404.640 Base-Backbone interact. energy: -1.222 local terms energy: -376.147380 where: bonds (distance) C4'-P energy: -68.673 bonds (distance) P-C4' energy: -76.761 flat angles C4'-P-C4' energy: -73.369 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -106.603 Dist. restrs. and SS energy: 21.623 (S_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: 54 Temperature: 1.250000 Total energy: -1301.779148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.779148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.398918 (E_RNA) where: Base-Base interactions energy: -939.571 where: short stacking energy: -379.370 Base-Backbone interact. energy: -2.419 local terms energy: -368.409686 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -105.063 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1250.021812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.021812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.119526 (E_RNA) where: Base-Base interactions energy: -913.105 where: short stacking energy: -343.000 Base-Backbone interact. energy: -0.244 local terms energy: -344.770859 where: bonds (distance) C4'-P energy: -73.659 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -79.486 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -91.836 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: 54 Temperature: 1.350000 Total energy: -1244.827070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.827070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.482509 (E_RNA) where: Base-Base interactions energy: -894.093 where: short stacking energy: -358.444 Base-Backbone interact. energy: -0.814 local terms energy: -363.575039 where: bonds (distance) C4'-P energy: -78.330 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -53.460 tors. eta vs tors. theta energy: -97.802 Dist. restrs. and SS energy: 13.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1603.189805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.189805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.967288 (E_RNA) where: Base-Base interactions energy: -1143.765 where: short stacking energy: -448.258 Base-Backbone interact. energy: -1.455 local terms energy: -462.747354 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -86.195 flat angles C4'-P-C4' energy: -93.167 flat angles P-C4'-P energy: -65.716 tors. eta vs tors. theta energy: -135.717 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1567.080620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.080620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.642548 (E_RNA) where: Base-Base interactions energy: -1141.866 where: short stacking energy: -471.550 Base-Backbone interact. energy: -2.860 local terms energy: -432.917165 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -81.212 flat angles C4'-P-C4' energy: -88.723 flat angles P-C4'-P energy: -62.541 tors. eta vs tors. theta energy: -122.788 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1513.343288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.343288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.768751 (E_RNA) where: Base-Base interactions energy: -1084.053 where: short stacking energy: -445.527 Base-Backbone interact. energy: 1.229 local terms energy: -439.944649 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -76.896 flat angles C4'-P-C4' energy: -88.469 flat angles P-C4'-P energy: -68.717 tors. eta vs tors. theta energy: -126.756 Dist. restrs. and SS energy: 9.425 (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: 55 Temperature: 1.050000 Total energy: -1498.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.921056 (E_RNA) where: Base-Base interactions energy: -1067.744 where: short stacking energy: -433.953 Base-Backbone interact. energy: -3.218 local terms energy: -434.959595 where: bonds (distance) C4'-P energy: -81.247 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -100.949 flat angles P-C4'-P energy: -62.313 tors. eta vs tors. theta energy: -129.225 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1428.564014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.564014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.264296 (E_RNA) where: Base-Base interactions energy: -1019.673 where: short stacking energy: -399.731 Base-Backbone interact. energy: 1.653 local terms energy: -422.244657 where: bonds (distance) C4'-P energy: -73.651 bonds (distance) P-C4' energy: -80.181 flat angles C4'-P-C4' energy: -84.739 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -118.611 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1415.406357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.406357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.007320 (E_RNA) where: Base-Base interactions energy: -1010.944 where: short stacking energy: -430.981 Base-Backbone interact. energy: 2.341 local terms energy: -421.403618 where: bonds (distance) C4'-P energy: -73.010 bonds (distance) P-C4' energy: -74.142 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -59.613 tors. eta vs tors. theta energy: -126.112 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1329.553378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.553378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.629634 (E_RNA) where: Base-Base interactions energy: -970.567 where: short stacking energy: -375.989 Base-Backbone interact. energy: 0.314 local terms energy: -379.375927 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -89.080 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -106.537 Dist. restrs. and SS energy: 20.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1303.481587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.481587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.792192 (E_RNA) where: Base-Base interactions energy: -946.390 where: short stacking energy: -378.101 Base-Backbone interact. energy: -1.356 local terms energy: -363.045884 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -78.790 flat angles C4'-P-C4' energy: -83.469 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -99.391 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1288.820634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.820634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.979124 (E_RNA) where: Base-Base interactions energy: -966.676 where: short stacking energy: -389.081 Base-Backbone interact. energy: 1.309 local terms energy: -337.612182 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -92.941 Dist. restrs. and SS energy: 14.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1220.552558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.552558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.759989 (E_RNA) where: Base-Base interactions energy: -881.340 where: short stacking energy: -345.524 Base-Backbone interact. energy: -2.129 local terms energy: -351.291367 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -72.786 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -55.339 tors. eta vs tors. theta energy: -89.070 Dist. restrs. and SS energy: 14.207 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1619.746687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.746687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.285726 (E_RNA) where: Base-Base interactions energy: -1164.558 where: short stacking energy: -468.690 Base-Backbone interact. energy: -0.624 local terms energy: -460.104349 where: bonds (distance) C4'-P energy: -76.028 bonds (distance) P-C4' energy: -81.861 flat angles C4'-P-C4' energy: -98.344 flat angles P-C4'-P energy: -64.984 tors. eta vs tors. theta energy: -138.888 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1580.043110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.043110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.907215 (E_RNA) where: Base-Base interactions energy: -1148.339 where: short stacking energy: -466.421 Base-Backbone interact. energy: -3.504 local terms energy: -437.064692 where: bonds (distance) C4'-P energy: -78.510 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -94.903 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -124.543 Dist. restrs. and SS energy: 8.864 (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: 56 Temperature: 1.000000 Total energy: -1540.218451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.218451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.585472 (E_RNA) where: Base-Base interactions energy: -1113.701 where: short stacking energy: -440.685 Base-Backbone interact. energy: -0.977 local terms energy: -433.907230 where: bonds (distance) C4'-P energy: -76.553 bonds (distance) P-C4' energy: -81.294 flat angles C4'-P-C4' energy: -92.314 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -123.760 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1452.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.482756 (E_RNA) where: Base-Base interactions energy: -1051.971 where: short stacking energy: -430.268 Base-Backbone interact. energy: -0.682 local terms energy: -407.829739 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -81.163 flat angles C4'-P-C4' energy: -80.631 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -113.305 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1479.277073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.277073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.341164 (E_RNA) where: Base-Base interactions energy: -1058.881 where: short stacking energy: -436.216 Base-Backbone interact. energy: -0.287 local terms energy: -431.173086 where: bonds (distance) C4'-P energy: -81.820 bonds (distance) P-C4' energy: -83.111 flat angles C4'-P-C4' energy: -88.352 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -125.237 Dist. restrs. and SS energy: 11.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1402.683823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.683823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.075977 (E_RNA) where: Base-Base interactions energy: -1013.832 where: short stacking energy: -398.860 Base-Backbone interact. energy: -0.863 local terms energy: -399.380821 where: bonds (distance) C4'-P energy: -76.976 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -86.563 flat angles P-C4'-P energy: -54.692 tors. eta vs tors. theta energy: -113.420 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1341.885186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.885186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.510635 (E_RNA) where: Base-Base interactions energy: -957.284 where: short stacking energy: -370.096 Base-Backbone interact. energy: -1.336 local terms energy: -388.890988 where: bonds (distance) C4'-P energy: -76.720 bonds (distance) P-C4' energy: -70.506 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -104.588 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1253.835908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.835908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.454868 (E_RNA) where: Base-Base interactions energy: -922.781 where: short stacking energy: -358.201 Base-Backbone interact. energy: -3.237 local terms energy: -351.436693 where: bonds (distance) C4'-P energy: -89.389 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -76.183 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 23.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1234.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.884756 (E_RNA) where: Base-Base interactions energy: -905.964 where: short stacking energy: -364.991 Base-Backbone interact. energy: -1.855 local terms energy: -359.065689 where: bonds (distance) C4'-P energy: -71.774 bonds (distance) P-C4' energy: -70.399 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 32.335 (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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1257.806715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.806715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.647326 (E_RNA) where: Base-Base interactions energy: -929.981 where: short stacking energy: -367.702 Base-Backbone interact. energy: 0.451 local terms energy: -351.117912 where: bonds (distance) C4'-P energy: -65.558 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -99.740 Dist. restrs. and SS energy: 22.841 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1607.920961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.920961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.637103 (E_RNA) where: Base-Base interactions energy: -1142.419 where: short stacking energy: -478.494 Base-Backbone interact. energy: -1.465 local terms energy: -469.753240 where: bonds (distance) C4'-P energy: -90.325 bonds (distance) P-C4' energy: -86.657 flat angles C4'-P-C4' energy: -97.289 flat angles P-C4'-P energy: -63.117 tors. eta vs tors. theta energy: -132.365 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1580.299072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.299072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.755302 (E_RNA) where: Base-Base interactions energy: -1127.654 where: short stacking energy: -460.592 Base-Backbone interact. energy: -1.240 local terms energy: -459.861315 where: bonds (distance) C4'-P energy: -83.164 bonds (distance) P-C4' energy: -79.850 flat angles C4'-P-C4' energy: -96.802 flat angles P-C4'-P energy: -72.432 tors. eta vs tors. theta energy: -127.612 Dist. restrs. and SS energy: 8.456 (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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1553.797505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.797505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.577495 (E_RNA) where: Base-Base interactions energy: -1109.752 where: short stacking energy: -438.799 Base-Backbone interact. energy: 2.517 local terms energy: -451.343280 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -79.465 flat angles C4'-P-C4' energy: -101.852 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -130.408 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1498.279180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.279180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.730545 (E_RNA) where: Base-Base interactions energy: -1082.797 where: short stacking energy: -457.807 Base-Backbone interact. energy: 0.349 local terms energy: -424.282617 where: bonds (distance) C4'-P energy: -73.788 bonds (distance) P-C4' energy: -77.658 flat angles C4'-P-C4' energy: -88.877 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -123.169 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1435.289732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.289732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.529504 (E_RNA) where: Base-Base interactions energy: -1049.691 where: short stacking energy: -431.850 Base-Backbone interact. energy: 0.966 local terms energy: -394.804112 where: bonds (distance) C4'-P energy: -72.479 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -91.007 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -118.148 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1396.543516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.543516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.194525 (E_RNA) where: Base-Base interactions energy: -999.685 where: short stacking energy: -419.129 Base-Backbone interact. energy: -1.178 local terms energy: -411.331760 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -73.865 flat angles C4'-P-C4' energy: -94.129 flat angles P-C4'-P energy: -64.393 tors. eta vs tors. theta energy: -115.041 Dist. restrs. and SS energy: 15.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1360.772861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.772861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.817918 (E_RNA) where: Base-Base interactions energy: -987.380 where: short stacking energy: -401.748 Base-Backbone interact. energy: 0.425 local terms energy: -379.863442 where: bonds (distance) C4'-P energy: -72.056 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -80.819 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -102.749 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1273.915880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.915880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.942078 (E_RNA) where: Base-Base interactions energy: -936.969 where: short stacking energy: -361.645 Base-Backbone interact. energy: -1.055 local terms energy: -355.918487 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -56.675 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: 20.026 (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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1266.285444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.285444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.077093 (E_RNA) where: Base-Base interactions energy: -917.649 where: short stacking energy: -343.720 Base-Backbone interact. energy: -3.522 local terms energy: -359.905641 where: bonds (distance) C4'-P energy: -71.139 bonds (distance) P-C4' energy: -72.796 flat angles C4'-P-C4' energy: -75.399 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -96.056 Dist. restrs. and SS energy: 14.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1273.915590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.915590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.250545 (E_RNA) where: Base-Base interactions energy: -931.617 where: short stacking energy: -357.598 Base-Backbone interact. energy: 2.517 local terms energy: -366.149800 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -91.107 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -102.628 Dist. restrs. and SS energy: 21.335 (S_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: 58 Temperature: 0.900000 Total energy: -1602.334171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.334171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.181173 (E_RNA) where: Base-Base interactions energy: -1138.991 where: short stacking energy: -455.498 Base-Backbone interact. energy: -3.737 local terms energy: -466.453502 where: bonds (distance) C4'-P energy: -87.889 bonds (distance) P-C4' energy: -82.976 flat angles C4'-P-C4' energy: -96.574 flat angles P-C4'-P energy: -64.869 tors. eta vs tors. theta energy: -134.146 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1561.730169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.730169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.866498 (E_RNA) where: Base-Base interactions energy: -1120.520 where: short stacking energy: -444.057 Base-Backbone interact. energy: -0.584 local terms energy: -442.762421 where: bonds (distance) C4'-P energy: -75.027 bonds (distance) P-C4' energy: -79.764 flat angles C4'-P-C4' energy: -92.946 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -125.188 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1540.720690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.720690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.778212 (E_RNA) where: Base-Base interactions energy: -1120.438 where: short stacking energy: -442.634 Base-Backbone interact. energy: 0.630 local terms energy: -427.970443 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -72.665 flat angles C4'-P-C4' energy: -91.200 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -127.298 Dist. restrs. and SS energy: 7.058 (S_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: 58 Temperature: 1.050000 Total energy: -1470.365315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.365315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.102574 (E_RNA) where: Base-Base interactions energy: -1055.835 where: short stacking energy: -419.095 Base-Backbone interact. energy: -2.500 local terms energy: -426.766939 where: bonds (distance) C4'-P energy: -80.816 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -118.231 Dist. restrs. and SS energy: 14.737 (S_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: -1439.980144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.980144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.404588 (E_RNA) where: Base-Base interactions energy: -1052.157 where: short stacking energy: -426.164 Base-Backbone interact. energy: -2.826 local terms energy: -400.422447 where: bonds (distance) C4'-P energy: -71.041 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -60.770 tors. eta vs tors. theta energy: -102.782 Dist. restrs. and SS energy: 15.424 (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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1351.825311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.825311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.046272 (E_RNA) where: Base-Base interactions energy: -997.185 where: short stacking energy: -401.689 Base-Backbone interact. energy: -1.981 local terms energy: -359.880775 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -84.840 flat angles P-C4'-P energy: -59.388 tors. eta vs tors. theta energy: -103.736 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1383.882142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.882142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.144026 (E_RNA) where: Base-Base interactions energy: -1033.633 where: short stacking energy: -402.064 Base-Backbone interact. energy: -0.988 local terms energy: -364.522802 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -85.983 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -112.716 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1294.372441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.372441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.534193 (E_RNA) where: Base-Base interactions energy: -930.133 where: short stacking energy: -366.019 Base-Backbone interact. energy: -0.063 local terms energy: -384.337704 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -84.376 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -100.201 Dist. restrs. and SS energy: 20.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1269.990479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.990479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.908522 (E_RNA) where: Base-Base interactions energy: -934.631 where: short stacking energy: -367.975 Base-Backbone interact. energy: -2.460 local terms energy: -351.818005 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -104.330 Dist. restrs. and SS energy: 18.918 (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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1263.724179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.724179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.431325 (E_RNA) where: Base-Base interactions energy: -923.624 where: short stacking energy: -371.044 Base-Backbone interact. energy: -2.055 local terms energy: -350.753056 where: bonds (distance) C4'-P energy: -70.291 bonds (distance) P-C4' energy: -76.130 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -91.117 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1603.098771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.098771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.112731 (E_RNA) where: Base-Base interactions energy: -1162.506 where: short stacking energy: -473.576 Base-Backbone interact. energy: -1.628 local terms energy: -444.978364 where: bonds (distance) C4'-P energy: -69.321 bonds (distance) P-C4' energy: -91.717 flat angles C4'-P-C4' energy: -96.074 flat angles P-C4'-P energy: -60.870 tors. eta vs tors. theta energy: -126.997 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1569.445101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.445101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.304302 (E_RNA) where: Base-Base interactions energy: -1119.283 where: short stacking energy: -462.245 Base-Backbone interact. energy: -0.268 local terms energy: -454.753106 where: bonds (distance) C4'-P energy: -85.391 bonds (distance) P-C4' energy: -87.200 flat angles C4'-P-C4' energy: -96.328 flat angles P-C4'-P energy: -59.067 tors. eta vs tors. theta energy: -126.767 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1544.560620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.560620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.041947 (E_RNA) where: Base-Base interactions energy: -1113.653 where: short stacking energy: -461.519 Base-Backbone interact. energy: -2.569 local terms energy: -434.819446 where: bonds (distance) C4'-P energy: -69.577 bonds (distance) P-C4' energy: -84.416 flat angles C4'-P-C4' energy: -95.736 flat angles P-C4'-P energy: -61.209 tors. eta vs tors. theta energy: -123.881 Dist. restrs. and SS energy: 6.481 (S_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: 59 Temperature: 1.050000 Total energy: -1473.082475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.082475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.270257 (E_RNA) where: Base-Base interactions energy: -1057.850 where: short stacking energy: -432.380 Base-Backbone interact. energy: -2.318 local terms energy: -427.101941 where: bonds (distance) C4'-P energy: -76.463 bonds (distance) P-C4' energy: -85.272 flat angles C4'-P-C4' energy: -89.211 flat angles P-C4'-P energy: -56.167 tors. eta vs tors. theta energy: -119.988 Dist. restrs. and SS energy: 14.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1478.989523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.174016 (E_RNA) where: Base-Base interactions energy: -1061.054 where: short stacking energy: -433.510 Base-Backbone interact. energy: -1.705 local terms energy: -425.414984 where: bonds (distance) C4'-P energy: -77.132 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -93.705 flat angles P-C4'-P energy: -61.575 tors. eta vs tors. theta energy: -114.602 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1402.543336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.543336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.483322 (E_RNA) where: Base-Base interactions energy: -1038.093 where: short stacking energy: -430.125 Base-Backbone interact. energy: 2.621 local terms energy: -383.011375 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -66.550 tors. eta vs tors. theta energy: -105.404 Dist. restrs. and SS energy: 15.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1307.316857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.316857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.396499 (E_RNA) where: Base-Base interactions energy: -943.781 where: short stacking energy: -384.098 Base-Backbone interact. energy: -1.658 local terms energy: -386.957682 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -114.145 Dist. restrs. and SS energy: 25.080 (S_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: 59 Temperature: 1.250000 Total energy: -1330.677571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.677571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.463953 (E_RNA) where: Base-Base interactions energy: -958.347 where: short stacking energy: -387.588 Base-Backbone interact. energy: -4.047 local terms energy: -379.070317 where: bonds (distance) C4'-P energy: -69.214 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -104.881 Dist. restrs. and SS energy: 10.786 (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: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1258.534182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.534182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.337229 (E_RNA) where: Base-Base interactions energy: -917.305 where: short stacking energy: -356.091 Base-Backbone interact. energy: -3.649 local terms energy: -360.383743 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -80.752 flat angles P-C4'-P energy: -54.208 tors. eta vs tors. theta energy: -103.047 Dist. restrs. and SS energy: 22.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1260.524611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.524611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.087628 (E_RNA) where: Base-Base interactions energy: -925.474 where: short stacking energy: -374.679 Base-Backbone interact. energy: -1.909 local terms energy: -351.704956 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -81.869 flat angles C4'-P-C4' energy: -69.770 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -99.252 Dist. restrs. and SS energy: 18.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1611.809062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.809062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.613095 (E_RNA) where: Base-Base interactions energy: -1147.315 where: short stacking energy: -476.433 Base-Backbone interact. energy: -2.474 local terms energy: -468.824282 where: bonds (distance) C4'-P energy: -95.203 bonds (distance) P-C4' energy: -84.754 flat angles C4'-P-C4' energy: -97.786 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -131.506 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1581.513525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.513525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.471829 (E_RNA) where: Base-Base interactions energy: -1114.215 where: short stacking energy: -461.095 Base-Backbone interact. energy: -0.754 local terms energy: -471.502737 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -86.836 flat angles C4'-P-C4' energy: -92.633 flat angles P-C4'-P energy: -73.537 tors. eta vs tors. theta energy: -132.622 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1514.404594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.404594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.514595 (E_RNA) where: Base-Base interactions energy: -1111.293 where: short stacking energy: -462.343 Base-Backbone interact. energy: -1.483 local terms energy: -415.739299 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -77.590 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -65.180 tors. eta vs tors. theta energy: -118.301 Dist. restrs. and SS energy: 14.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1477.867428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.867428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.259911 (E_RNA) where: Base-Base interactions energy: -1071.204 where: short stacking energy: -421.954 Base-Backbone interact. energy: -3.150 local terms energy: -409.906368 where: bonds (distance) C4'-P energy: -71.105 bonds (distance) P-C4' energy: -84.809 flat angles C4'-P-C4' energy: -90.942 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -112.611 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1443.723427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.723427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.782807 (E_RNA) where: Base-Base interactions energy: -1040.855 where: short stacking energy: -437.247 Base-Backbone interact. energy: 4.111 local terms energy: -418.038717 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -90.569 flat angles P-C4'-P energy: -64.711 tors. eta vs tors. theta energy: -125.486 Dist. restrs. and SS energy: 11.059 (S_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: 60 Temperature: 1.150000 Total energy: -1426.510194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.510194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.008200 (E_RNA) where: Base-Base interactions energy: -1029.201 where: short stacking energy: -417.027 Base-Backbone interact. energy: -1.512 local terms energy: -403.294920 where: bonds (distance) C4'-P energy: -67.732 bonds (distance) P-C4' energy: -79.010 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -117.733 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1333.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.535974 (E_RNA) where: Base-Base interactions energy: -981.282 where: short stacking energy: -364.667 Base-Backbone interact. energy: 2.894 local terms energy: -366.148351 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -83.198 flat angles P-C4'-P energy: -56.378 tors. eta vs tors. theta energy: -105.529 Dist. restrs. and SS energy: 10.574 (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: 60 Temperature: 1.250000 Total energy: -1299.784834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.784834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.707426 (E_RNA) where: Base-Base interactions energy: -968.504 where: short stacking energy: -388.150 Base-Backbone interact. energy: 0.606 local terms energy: -343.808616 where: bonds (distance) C4'-P energy: -69.230 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -100.066 Dist. restrs. and SS energy: 11.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1267.643478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.643478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.669791 (E_RNA) where: Base-Base interactions energy: -902.964 where: short stacking energy: -362.391 Base-Backbone interact. energy: -1.702 local terms energy: -373.003297 where: bonds (distance) C4'-P energy: -78.387 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -91.240 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1214.551252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.551252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.479679 (E_RNA) where: Base-Base interactions energy: -906.776 where: short stacking energy: -368.033 Base-Backbone interact. energy: -2.250 local terms energy: -326.453678 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -51.180 tors. eta vs tors. theta energy: -87.732 Dist. restrs. and SS energy: 20.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1608.426345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.426345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.497934 (E_RNA) where: Base-Base interactions energy: -1155.977 where: short stacking energy: -476.782 Base-Backbone interact. energy: -0.333 local terms energy: -458.187744 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -90.654 flat angles C4'-P-C4' energy: -94.316 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -134.569 Dist. restrs. and SS energy: 6.072 (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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1560.675046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.675046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.802479 (E_RNA) where: Base-Base interactions energy: -1114.998 where: short stacking energy: -453.132 Base-Backbone interact. energy: 0.706 local terms energy: -450.510476 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -88.840 flat angles C4'-P-C4' energy: -94.158 flat angles P-C4'-P energy: -62.226 tors. eta vs tors. theta energy: -132.685 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1525.606847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.606847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.257818 (E_RNA) where: Base-Base interactions energy: -1112.269 where: short stacking energy: -464.234 Base-Backbone interact. energy: -3.468 local terms energy: -424.521174 where: bonds (distance) C4'-P energy: -70.463 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -90.281 flat angles P-C4'-P energy: -66.226 tors. eta vs tors. theta energy: -118.555 Dist. restrs. and SS energy: 14.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1480.145619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.145619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.907164 (E_RNA) where: Base-Base interactions energy: -1055.989 where: short stacking energy: -416.347 Base-Backbone interact. energy: 2.854 local terms energy: -435.771683 where: bonds (distance) C4'-P energy: -73.276 bonds (distance) P-C4' energy: -84.561 flat angles C4'-P-C4' energy: -94.760 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -118.311 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1433.286092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.286092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.222410 (E_RNA) where: Base-Base interactions energy: -1036.560 where: short stacking energy: -406.813 Base-Backbone interact. energy: 1.806 local terms energy: -407.468330 where: bonds (distance) C4'-P energy: -86.635 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -111.683 Dist. restrs. and SS energy: 8.936 (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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1445.806130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.806130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.192575 (E_RNA) where: Base-Base interactions energy: -1040.622 where: short stacking energy: -420.427 Base-Backbone interact. energy: -2.542 local terms energy: -416.028153 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -74.435 flat angles C4'-P-C4' energy: -89.642 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -119.904 Dist. restrs. and SS energy: 13.386 (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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1344.666886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.666886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.216334 (E_RNA) where: Base-Base interactions energy: -982.527 where: short stacking energy: -387.624 Base-Backbone interact. energy: 0.380 local terms energy: -370.069192 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -112.197 Dist. restrs. and SS energy: 7.549 (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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1343.443767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.443767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.254820 (E_RNA) where: Base-Base interactions energy: -975.970 where: short stacking energy: -387.598 Base-Backbone interact. energy: -1.341 local terms energy: -372.943921 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -88.519 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -98.621 Dist. restrs. and SS energy: 6.811 (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: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1262.115626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.115626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.659907 (E_RNA) where: Base-Base interactions energy: -932.351 where: short stacking energy: -366.373 Base-Backbone interact. energy: 1.352 local terms energy: -342.660805 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -81.995 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -100.313 Dist. restrs. and SS energy: 11.544 (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: 61 Temperature: 1.350000 Total energy: -1168.797526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.797526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.950674 (E_RNA) where: Base-Base interactions energy: -840.215 where: short stacking energy: -333.960 Base-Backbone interact. energy: -2.196 local terms energy: -349.539859 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -88.971 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -89.245 Dist. restrs. and SS energy: 23.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1594.051373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.051373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.979113 (E_RNA) where: Base-Base interactions energy: -1140.813 where: short stacking energy: -468.473 Base-Backbone interact. energy: -2.580 local terms energy: -458.586588 where: bonds (distance) C4'-P energy: -84.505 bonds (distance) P-C4' energy: -77.329 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -132.340 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1563.079546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.079546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.745415 (E_RNA) where: Base-Base interactions energy: -1111.709 where: short stacking energy: -461.332 Base-Backbone interact. energy: -3.115 local terms energy: -455.920812 where: bonds (distance) C4'-P energy: -82.296 bonds (distance) P-C4' energy: -84.322 flat angles C4'-P-C4' energy: -91.069 flat angles P-C4'-P energy: -65.141 tors. eta vs tors. theta energy: -133.092 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1501.051397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.051397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.654108 (E_RNA) where: Base-Base interactions energy: -1077.627 where: short stacking energy: -454.755 Base-Backbone interact. energy: -4.042 local terms energy: -433.984884 where: bonds (distance) C4'-P energy: -87.880 bonds (distance) P-C4' energy: -80.362 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -125.461 Dist. restrs. and SS energy: 14.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1497.281951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.281951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.878278 (E_RNA) where: Base-Base interactions energy: -1088.414 where: short stacking energy: -423.912 Base-Backbone interact. energy: -0.947 local terms energy: -422.517514 where: bonds (distance) C4'-P energy: -81.814 bonds (distance) P-C4' energy: -77.626 flat angles C4'-P-C4' energy: -89.515 flat angles P-C4'-P energy: -59.834 tors. eta vs tors. theta energy: -113.729 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1514.999786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.999786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.603226 (E_RNA) where: Base-Base interactions energy: -1078.724 where: short stacking energy: -447.088 Base-Backbone interact. energy: 0.132 local terms energy: -449.011420 where: bonds (distance) C4'-P energy: -80.578 bonds (distance) P-C4' energy: -82.323 flat angles C4'-P-C4' energy: -97.614 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -128.885 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: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1423.158135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.158135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.050953 (E_RNA) where: Base-Base interactions energy: -1033.028 where: short stacking energy: -417.605 Base-Backbone interact. energy: 0.701 local terms energy: -397.724858 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -111.151 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1350.926095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.926095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.256878 (E_RNA) where: Base-Base interactions energy: -967.975 where: short stacking energy: -387.166 Base-Backbone interact. energy: 1.435 local terms energy: -397.716771 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -76.735 flat angles C4'-P-C4' energy: -93.099 flat angles P-C4'-P energy: -55.463 tors. eta vs tors. theta energy: -109.870 Dist. restrs. and SS energy: 13.331 (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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1338.984544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.314651 (E_RNA) where: Base-Base interactions energy: -978.808 where: short stacking energy: -383.135 Base-Backbone interact. energy: 3.471 local terms energy: -366.977436 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -101.490 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1257.518213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.518213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.029645 (E_RNA) where: Base-Base interactions energy: -923.103 where: short stacking energy: -348.765 Base-Backbone interact. energy: 0.316 local terms energy: -361.242215 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -64.984 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -55.842 tors. eta vs tors. theta energy: -90.507 Dist. restrs. and SS energy: 26.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1203.939587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.939587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.613884 (E_RNA) where: Base-Base interactions energy: -892.571 where: short stacking energy: -359.170 Base-Backbone interact. energy: -0.569 local terms energy: -317.473243 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -75.247 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 6.674 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1591.636359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.636359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.313427 (E_RNA) where: Base-Base interactions energy: -1135.764 where: short stacking energy: -458.962 Base-Backbone interact. energy: 0.700 local terms energy: -460.250109 where: bonds (distance) C4'-P energy: -86.258 bonds (distance) P-C4' energy: -82.172 flat angles C4'-P-C4' energy: -98.391 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -127.874 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1577.992894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.992894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.964865 (E_RNA) where: Base-Base interactions energy: -1142.020 where: short stacking energy: -490.496 Base-Backbone interact. energy: 0.984 local terms energy: -443.928704 where: bonds (distance) C4'-P energy: -83.378 bonds (distance) P-C4' energy: -77.353 flat angles C4'-P-C4' energy: -96.061 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -132.779 Dist. restrs. and SS energy: 6.972 (S_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: 63 Temperature: 1.000000 Total energy: -1510.958121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.958121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.237103 (E_RNA) where: Base-Base interactions energy: -1085.037 where: short stacking energy: -459.990 Base-Backbone interact. energy: -1.024 local terms energy: -434.175250 where: bonds (distance) C4'-P energy: -77.262 bonds (distance) P-C4' energy: -77.295 flat angles C4'-P-C4' energy: -95.676 flat angles P-C4'-P energy: -59.036 tors. eta vs tors. theta energy: -124.907 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1509.323529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.323529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.499066 (E_RNA) where: Base-Base interactions energy: -1089.428 where: short stacking energy: -459.248 Base-Backbone interact. energy: -2.374 local terms energy: -435.697054 where: bonds (distance) C4'-P energy: -69.059 bonds (distance) P-C4' energy: -91.416 flat angles C4'-P-C4' energy: -95.630 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -117.697 Dist. restrs. and SS energy: 18.176 (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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1489.889924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.889924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.962769 (E_RNA) where: Base-Base interactions energy: -1090.535 where: short stacking energy: -442.217 Base-Backbone interact. energy: 1.395 local terms energy: -414.822108 where: bonds (distance) C4'-P energy: -78.619 bonds (distance) P-C4' energy: -69.273 flat angles C4'-P-C4' energy: -87.939 flat angles P-C4'-P energy: -63.478 tors. eta vs tors. theta energy: -115.513 Dist. restrs. and SS energy: 14.073 (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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1426.720074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.720074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.023993 (E_RNA) where: Base-Base interactions energy: -1016.861 where: short stacking energy: -399.069 Base-Backbone interact. energy: -1.389 local terms energy: -414.773359 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -97.943 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -104.179 Dist. restrs. and SS energy: 6.304 (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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1338.349263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.349263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.783675 (E_RNA) where: Base-Base interactions energy: -964.765 where: short stacking energy: -399.764 Base-Backbone interact. energy: -1.434 local terms energy: -380.585374 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -80.662 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -110.858 Dist. restrs. and SS energy: 8.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1341.865424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.865424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.611136 (E_RNA) where: Base-Base interactions energy: -981.372 where: short stacking energy: -391.323 Base-Backbone interact. energy: -2.618 local terms energy: -378.621050 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -90.572 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -107.960 Dist. restrs. and SS energy: 20.746 (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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1243.117123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.117123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.296791 (E_RNA) where: Base-Base interactions energy: -909.974 where: short stacking energy: -368.316 Base-Backbone interact. energy: 0.074 local terms energy: -356.396754 where: bonds (distance) C4'-P energy: -70.472 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -80.177 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -93.364 Dist. restrs. and SS energy: 23.180 (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: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1211.110680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.110680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.979235 (E_RNA) where: Base-Base interactions energy: -876.881 where: short stacking energy: -328.121 Base-Backbone interact. energy: -1.874 local terms energy: -350.224295 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -80.878 flat angles C4'-P-C4' energy: -87.166 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -87.824 Dist. restrs. and SS energy: 17.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1606.971463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.971463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.805331 (E_RNA) where: Base-Base interactions energy: -1140.735 where: short stacking energy: -462.476 Base-Backbone interact. energy: -2.479 local terms energy: -468.591918 where: bonds (distance) C4'-P energy: -83.474 bonds (distance) P-C4' energy: -90.666 flat angles C4'-P-C4' energy: -98.844 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -136.611 Dist. restrs. and SS energy: 4.834 (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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1583.907669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.907669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.140156 (E_RNA) where: Base-Base interactions energy: -1125.645 where: short stacking energy: -453.836 Base-Backbone interact. energy: -3.419 local terms energy: -460.076919 where: bonds (distance) C4'-P energy: -82.718 bonds (distance) P-C4' energy: -89.353 flat angles C4'-P-C4' energy: -92.142 flat angles P-C4'-P energy: -60.016 tors. eta vs tors. theta energy: -135.849 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1528.440111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.440111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.717946 (E_RNA) where: Base-Base interactions energy: -1107.935 where: short stacking energy: -448.213 Base-Backbone interact. energy: -2.601 local terms energy: -434.182705 where: bonds (distance) C4'-P energy: -73.590 bonds (distance) P-C4' energy: -80.657 flat angles C4'-P-C4' energy: -94.918 flat angles P-C4'-P energy: -57.326 tors. eta vs tors. theta energy: -127.692 Dist. restrs. and SS energy: 16.278 (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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1487.300863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.300863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.615083 (E_RNA) where: Base-Base interactions energy: -1067.796 where: short stacking energy: -442.494 Base-Backbone interact. energy: -0.217 local terms energy: -431.601664 where: bonds (distance) C4'-P energy: -86.954 bonds (distance) P-C4' energy: -77.583 flat angles C4'-P-C4' energy: -91.829 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -117.218 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1454.778362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.778362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.411824 (E_RNA) where: Base-Base interactions energy: -1051.951 where: short stacking energy: -411.533 Base-Backbone interact. energy: -1.483 local terms energy: -408.977515 where: bonds (distance) C4'-P energy: -73.109 bonds (distance) P-C4' energy: -74.269 flat angles C4'-P-C4' energy: -88.238 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -115.011 Dist. restrs. and SS energy: 7.633 (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: 64 Temperature: 1.150000 Total energy: -1428.882758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.255987 (E_RNA) where: Base-Base interactions energy: -1039.374 where: short stacking energy: -427.965 Base-Backbone interact. energy: 2.758 local terms energy: -405.639524 where: bonds (distance) C4'-P energy: -73.314 bonds (distance) P-C4' energy: -74.088 flat angles C4'-P-C4' energy: -83.589 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -115.037 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1345.021052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.021052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.115455 (E_RNA) where: Base-Base interactions energy: -971.548 where: short stacking energy: -377.230 Base-Backbone interact. energy: 1.740 local terms energy: -394.307016 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -95.934 flat angles P-C4'-P energy: -62.149 tors. eta vs tors. theta energy: -110.913 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1338.650131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.650131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.083428 (E_RNA) where: Base-Base interactions energy: -975.379 where: short stacking energy: -381.443 Base-Backbone interact. energy: -0.852 local terms energy: -367.852645 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -70.335 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 5.433 (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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1267.215476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.215476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.622113 (E_RNA) where: Base-Base interactions energy: -926.822 where: short stacking energy: -384.035 Base-Backbone interact. energy: 1.147 local terms energy: -359.947246 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -109.112 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1216.666126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.666126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.742783 (E_RNA) where: Base-Base interactions energy: -892.726 where: short stacking energy: -336.696 Base-Backbone interact. energy: 0.086 local terms energy: -347.103317 where: bonds (distance) C4'-P energy: -71.950 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -98.563 Dist. restrs. and SS energy: 23.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1619.450961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.450961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.950158 (E_RNA) where: Base-Base interactions energy: -1154.481 where: short stacking energy: -487.051 Base-Backbone interact. energy: -0.587 local terms energy: -469.882279 where: bonds (distance) C4'-P energy: -82.820 bonds (distance) P-C4' energy: -84.671 flat angles C4'-P-C4' energy: -95.070 flat angles P-C4'-P energy: -69.955 tors. eta vs tors. theta energy: -137.366 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: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1577.338589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.338589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.604656 (E_RNA) where: Base-Base interactions energy: -1129.717 where: short stacking energy: -456.723 Base-Backbone interact. energy: -0.991 local terms energy: -453.895903 where: bonds (distance) C4'-P energy: -84.870 bonds (distance) P-C4' energy: -84.482 flat angles C4'-P-C4' energy: -95.198 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -126.442 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1535.781685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.781685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.190074 (E_RNA) where: Base-Base interactions energy: -1099.686 where: short stacking energy: -436.472 Base-Backbone interact. energy: -3.611 local terms energy: -441.893019 where: bonds (distance) C4'-P energy: -86.175 bonds (distance) P-C4' energy: -84.664 flat angles C4'-P-C4' energy: -86.799 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -126.499 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1498.407096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.407096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.846196 (E_RNA) where: Base-Base interactions energy: -1086.087 where: short stacking energy: -436.033 Base-Backbone interact. energy: -1.536 local terms energy: -420.223393 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -78.415 flat angles C4'-P-C4' energy: -98.670 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -121.428 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1447.571759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.571759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.651302 (E_RNA) where: Base-Base interactions energy: -1039.172 where: short stacking energy: -444.542 Base-Backbone interact. energy: 1.654 local terms energy: -420.133534 where: bonds (distance) C4'-P energy: -79.723 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -94.764 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -119.421 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1400.157414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.157414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.365552 (E_RNA) where: Base-Base interactions energy: -1008.053 where: short stacking energy: -409.247 Base-Backbone interact. energy: 0.745 local terms energy: -399.057923 where: bonds (distance) C4'-P energy: -74.280 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -90.013 flat angles P-C4'-P energy: -60.997 tors. eta vs tors. theta energy: -110.867 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1362.594632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.594632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.191712 (E_RNA) where: Base-Base interactions energy: -990.369 where: short stacking energy: -386.252 Base-Backbone interact. energy: -0.721 local terms energy: -383.102181 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -72.914 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -57.260 tors. eta vs tors. theta energy: -116.623 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1328.058325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.058325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.864886 (E_RNA) where: Base-Base interactions energy: -956.103 where: short stacking energy: -391.501 Base-Backbone interact. energy: 3.277 local terms energy: -391.039277 where: bonds (distance) C4'-P energy: -68.762 bonds (distance) P-C4' energy: -86.859 flat angles C4'-P-C4' energy: -82.163 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -110.327 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1246.134391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.134391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.937375 (E_RNA) where: Base-Base interactions energy: -908.391 where: short stacking energy: -363.138 Base-Backbone interact. energy: -1.563 local terms energy: -364.983648 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -82.567 flat angles P-C4'-P energy: -64.395 tors. eta vs tors. theta energy: -95.851 Dist. restrs. and SS energy: 28.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1182.734226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.734226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.831718 (E_RNA) where: Base-Base interactions energy: -862.848 where: short stacking energy: -342.487 Base-Backbone interact. energy: 2.960 local terms energy: -349.943987 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -79.346 flat angles C4'-P-C4' energy: -84.058 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -92.334 Dist. restrs. and SS energy: 27.097 (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: 66 Temperature: 0.900000 Total energy: -1622.268379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.268379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.178081 (E_RNA) where: Base-Base interactions energy: -1160.617 where: short stacking energy: -476.513 Base-Backbone interact. energy: -1.769 local terms energy: -465.791603 where: bonds (distance) C4'-P energy: -84.491 bonds (distance) P-C4' energy: -86.407 flat angles C4'-P-C4' energy: -99.317 flat angles P-C4'-P energy: -69.153 tors. eta vs tors. theta energy: -126.424 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1561.348873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.348873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.228200 (E_RNA) where: Base-Base interactions energy: -1114.217 where: short stacking energy: -453.982 Base-Backbone interact. energy: 0.700 local terms energy: -454.711558 where: bonds (distance) C4'-P energy: -79.730 bonds (distance) P-C4' energy: -86.017 flat angles C4'-P-C4' energy: -92.743 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -133.957 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1529.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.511080 (E_RNA) where: Base-Base interactions energy: -1088.060 where: short stacking energy: -442.880 Base-Backbone interact. energy: -2.758 local terms energy: -443.693065 where: bonds (distance) C4'-P energy: -87.811 bonds (distance) P-C4' energy: -76.425 flat angles C4'-P-C4' energy: -92.610 flat angles P-C4'-P energy: -67.483 tors. eta vs tors. theta energy: -119.365 Dist. restrs. and SS energy: 5.205 (S_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: 66 Temperature: 1.050000 Total energy: -1489.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.929949 (E_RNA) where: Base-Base interactions energy: -1068.645 where: short stacking energy: -425.848 Base-Backbone interact. energy: -2.417 local terms energy: -423.868198 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -82.624 flat angles P-C4'-P energy: -75.426 tors. eta vs tors. theta energy: -118.642 Dist. restrs. and SS energy: 5.445 (S_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: 66 Temperature: 1.100000 Total energy: -1420.003639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.003639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.132884 (E_RNA) where: Base-Base interactions energy: -1002.809 where: short stacking energy: -397.552 Base-Backbone interact. energy: 0.819 local terms energy: -425.142276 where: bonds (distance) C4'-P energy: -76.008 bonds (distance) P-C4' energy: -78.602 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -65.423 tors. eta vs tors. theta energy: -114.240 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1440.387380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.387380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.180535 (E_RNA) where: Base-Base interactions energy: -1038.648 where: short stacking energy: -414.388 Base-Backbone interact. energy: -0.804 local terms energy: -410.727721 where: bonds (distance) C4'-P energy: -80.600 bonds (distance) P-C4' energy: -80.788 flat angles C4'-P-C4' energy: -86.229 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -114.786 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1390.140897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.140897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.989246 (E_RNA) where: Base-Base interactions energy: -966.112 where: short stacking energy: -394.884 Base-Backbone interact. energy: -2.383 local terms energy: -430.494424 where: bonds (distance) C4'-P energy: -87.249 bonds (distance) P-C4' energy: -84.215 flat angles C4'-P-C4' energy: -86.849 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -115.420 Dist. restrs. and SS energy: 8.848 (S_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: 66 Temperature: 1.250000 Total energy: -1289.213724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.213724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.832387 (E_RNA) where: Base-Base interactions energy: -958.024 where: short stacking energy: -368.398 Base-Backbone interact. energy: -2.203 local terms energy: -339.605721 where: bonds (distance) C4'-P energy: -66.659 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -85.169 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -96.548 Dist. restrs. and SS energy: 10.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1228.749692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.749692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.464463 (E_RNA) where: Base-Base interactions energy: -917.408 where: short stacking energy: -359.469 Base-Backbone interact. energy: 0.444 local terms energy: -332.500193 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 20.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1214.389651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.389651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.573209 (E_RNA) where: Base-Base interactions energy: -874.139 where: short stacking energy: -333.828 Base-Backbone interact. energy: 0.598 local terms energy: -362.031960 where: bonds (distance) C4'-P energy: -80.990 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -93.749 Dist. restrs. and SS energy: 21.184 (S_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: 67 Temperature: 0.900000 Total energy: -1613.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.217451 (E_RNA) where: Base-Base interactions energy: -1137.740 where: short stacking energy: -454.085 Base-Backbone interact. energy: -2.611 local terms energy: -477.865968 where: bonds (distance) C4'-P energy: -90.099 bonds (distance) P-C4' energy: -82.328 flat angles C4'-P-C4' energy: -98.628 flat angles P-C4'-P energy: -71.577 tors. eta vs tors. theta energy: -135.234 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1558.042007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.042007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.475701 (E_RNA) where: Base-Base interactions energy: -1100.002 where: short stacking energy: -461.113 Base-Backbone interact. energy: -1.565 local terms energy: -458.908652 where: bonds (distance) C4'-P energy: -86.092 bonds (distance) P-C4' energy: -84.227 flat angles C4'-P-C4' energy: -94.110 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -126.541 Dist. restrs. and SS energy: 2.434 (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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1537.878043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.878043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.067523 (E_RNA) where: Base-Base interactions energy: -1086.966 where: short stacking energy: -445.881 Base-Backbone interact. energy: -0.853 local terms energy: -453.248696 where: bonds (distance) C4'-P energy: -86.646 bonds (distance) P-C4' energy: -81.086 flat angles C4'-P-C4' energy: -92.245 flat angles P-C4'-P energy: -65.279 tors. eta vs tors. theta energy: -127.992 Dist. restrs. and SS energy: 3.189 (S_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: 67 Temperature: 1.050000 Total energy: -1470.699750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.699750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.511479 (E_RNA) where: Base-Base interactions energy: -1073.495 where: short stacking energy: -428.695 Base-Backbone interact. energy: 1.437 local terms energy: -413.453409 where: bonds (distance) C4'-P energy: -82.038 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -84.907 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -115.472 Dist. restrs. and SS energy: 14.812 (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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1471.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.841582 (E_RNA) where: Base-Base interactions energy: -1066.004 where: short stacking energy: -418.131 Base-Backbone interact. energy: 4.349 local terms energy: -415.187101 where: bonds (distance) C4'-P energy: -81.605 bonds (distance) P-C4' energy: -66.732 flat angles C4'-P-C4' energy: -96.082 flat angles P-C4'-P energy: -57.775 tors. eta vs tors. theta energy: -112.994 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1424.508985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.508985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.395407 (E_RNA) where: Base-Base interactions energy: -1029.962 where: short stacking energy: -418.478 Base-Backbone interact. energy: 1.794 local terms energy: -401.228079 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -91.279 flat angles P-C4'-P energy: -69.649 tors. eta vs tors. theta energy: -115.653 Dist. restrs. and SS energy: 4.886 (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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1362.656652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.656652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.441750 (E_RNA) where: Base-Base interactions energy: -1012.581 where: short stacking energy: -403.080 Base-Backbone interact. energy: -1.085 local terms energy: -369.775077 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -104.908 Dist. restrs. and SS energy: 20.785 (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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1297.921365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.921365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.396070 (E_RNA) where: Base-Base interactions energy: -948.019 where: short stacking energy: -372.844 Base-Backbone interact. energy: 1.264 local terms energy: -355.640988 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -78.115 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -98.258 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1280.875087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.875087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.539311 (E_RNA) where: Base-Base interactions energy: -933.896 where: short stacking energy: -359.638 Base-Backbone interact. energy: 0.936 local terms energy: -362.579335 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -75.126 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -98.412 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1167.619630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.619630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.566913 (E_RNA) where: Base-Base interactions energy: -849.903 where: short stacking energy: -342.403 Base-Backbone interact. energy: 1.171 local terms energy: -339.834942 where: bonds (distance) C4'-P energy: -70.407 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -79.878 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: 20.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1619.517405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.517405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.350413 (E_RNA) where: Base-Base interactions energy: -1156.746 where: short stacking energy: -477.686 Base-Backbone interact. energy: -3.787 local terms energy: -468.816896 where: bonds (distance) C4'-P energy: -84.695 bonds (distance) P-C4' energy: -89.455 flat angles C4'-P-C4' energy: -94.165 flat angles P-C4'-P energy: -69.724 tors. eta vs tors. theta energy: -130.778 Dist. restrs. and SS energy: 9.833 (S_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: 68 Temperature: 0.950000 Total energy: -1594.692931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.692931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.631492 (E_RNA) where: Base-Base interactions energy: -1153.507 where: short stacking energy: -470.414 Base-Backbone interact. energy: 1.079 local terms energy: -449.203498 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -81.057 flat angles C4'-P-C4' energy: -98.550 flat angles P-C4'-P energy: -67.842 tors. eta vs tors. theta energy: -127.079 Dist. restrs. and SS energy: 6.939 (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: 68 Temperature: 1.000000 Total energy: -1476.765025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.765025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.491596 (E_RNA) where: Base-Base interactions energy: -1064.238 where: short stacking energy: -421.333 Base-Backbone interact. energy: -0.612 local terms energy: -427.641324 where: bonds (distance) C4'-P energy: -79.817 bonds (distance) P-C4' energy: -82.386 flat angles C4'-P-C4' energy: -87.347 flat angles P-C4'-P energy: -67.015 tors. eta vs tors. theta energy: -111.076 Dist. restrs. and SS energy: 15.727 (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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1505.874700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.874700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.774262 (E_RNA) where: Base-Base interactions energy: -1100.987 where: short stacking energy: -447.569 Base-Backbone interact. energy: 4.657 local terms energy: -413.443940 where: bonds (distance) C4'-P energy: -71.389 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -122.845 Dist. restrs. and SS energy: 3.900 (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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1459.538610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.538610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.937181 (E_RNA) where: Base-Base interactions energy: -1051.345 where: short stacking energy: -433.443 Base-Backbone interact. energy: 1.059 local terms energy: -415.651752 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -83.803 flat angles C4'-P-C4' energy: -95.271 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -107.879 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1433.920575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.920575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.732213 (E_RNA) where: Base-Base interactions energy: -1039.865 where: short stacking energy: -408.220 Base-Backbone interact. energy: -3.368 local terms energy: -396.499858 where: bonds (distance) C4'-P energy: -74.632 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -99.444 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1353.123917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.123917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.594507 (E_RNA) where: Base-Base interactions energy: -979.084 where: short stacking energy: -387.218 Base-Backbone interact. energy: -0.516 local terms energy: -389.993765 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -66.647 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -58.989 tors. eta vs tors. theta energy: -98.655 Dist. restrs. and SS energy: 16.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1287.002396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.002396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.076956 (E_RNA) where: Base-Base interactions energy: -925.512 where: short stacking energy: -363.960 Base-Backbone interact. energy: -1.719 local terms energy: -367.845224 where: bonds (distance) C4'-P energy: -84.835 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -94.575 Dist. restrs. and SS energy: 8.075 (S_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: 68 Temperature: 1.300000 Total energy: -1266.505842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.505842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.704441 (E_RNA) where: Base-Base interactions energy: -912.347 where: short stacking energy: -368.483 Base-Backbone interact. energy: -2.971 local terms energy: -371.386112 where: bonds (distance) C4'-P energy: -77.140 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -101.151 Dist. restrs. and SS energy: 20.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1229.918708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.918708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.565633 (E_RNA) where: Base-Base interactions energy: -890.278 where: short stacking energy: -361.670 Base-Backbone interact. energy: 6.073 local terms energy: -368.360619 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -109.474 Dist. restrs. and SS energy: 22.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1591.937813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.730645 (E_RNA) where: Base-Base interactions energy: -1144.994 where: short stacking energy: -468.325 Base-Backbone interact. energy: -0.921 local terms energy: -451.815402 where: bonds (distance) C4'-P energy: -72.835 bonds (distance) P-C4' energy: -86.122 flat angles C4'-P-C4' energy: -101.461 flat angles P-C4'-P energy: -67.552 tors. eta vs tors. theta energy: -123.846 Dist. restrs. and SS energy: 5.793 (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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1589.602390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.602390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.675133 (E_RNA) where: Base-Base interactions energy: -1144.265 where: short stacking energy: -453.052 Base-Backbone interact. energy: -1.598 local terms energy: -449.811761 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -91.093 flat angles C4'-P-C4' energy: -91.724 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -129.797 Dist. restrs. and SS energy: 6.073 (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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1500.822888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.822888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.213297 (E_RNA) where: Base-Base interactions energy: -1061.435 where: short stacking energy: -431.566 Base-Backbone interact. energy: -2.004 local terms energy: -448.774973 where: bonds (distance) C4'-P energy: -77.469 bonds (distance) P-C4' energy: -81.882 flat angles C4'-P-C4' energy: -93.923 flat angles P-C4'-P energy: -71.572 tors. eta vs tors. theta energy: -123.930 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1499.568694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.568694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.032183 (E_RNA) where: Base-Base interactions energy: -1079.309 where: short stacking energy: -425.001 Base-Backbone interact. energy: -2.328 local terms energy: -425.394981 where: bonds (distance) C4'-P energy: -78.637 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -92.978 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -119.998 Dist. restrs. and SS energy: 7.463 (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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1464.632698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.632698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.004126 (E_RNA) where: Base-Base interactions energy: -1056.322 where: short stacking energy: -416.661 Base-Backbone interact. energy: -0.196 local terms energy: -413.486051 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -76.826 flat angles C4'-P-C4' energy: -88.396 flat angles P-C4'-P energy: -63.865 tors. eta vs tors. theta energy: -122.470 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1437.242064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.242064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.950819 (E_RNA) where: Base-Base interactions energy: -1059.422 where: short stacking energy: -432.584 Base-Backbone interact. energy: -1.414 local terms energy: -389.114795 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -119.348 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1337.417067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.417067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.686973 (E_RNA) where: Base-Base interactions energy: -957.502 where: short stacking energy: -360.505 Base-Backbone interact. energy: 3.659 local terms energy: -393.843710 where: bonds (distance) C4'-P energy: -81.508 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -91.129 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1315.507759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.507759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.139061 (E_RNA) where: Base-Base interactions energy: -981.140 where: short stacking energy: -384.849 Base-Backbone interact. energy: 4.395 local terms energy: -350.393892 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -85.448 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -99.611 Dist. restrs. and SS energy: 11.631 (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: 69 Temperature: 1.300000 Total energy: -1273.272493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.272493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.342835 (E_RNA) where: Base-Base interactions energy: -942.671 where: short stacking energy: -378.994 Base-Backbone interact. energy: -2.064 local terms energy: -351.607970 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -85.070 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -107.010 Dist. restrs. and SS energy: 23.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1204.153783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.153783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.032233 (E_RNA) where: Base-Base interactions energy: -861.814 where: short stacking energy: -348.511 Base-Backbone interact. energy: 1.819 local terms energy: -370.036896 where: bonds (distance) C4'-P energy: -72.615 bonds (distance) P-C4' energy: -76.818 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -99.516 Dist. restrs. and SS energy: 25.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1601.632921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.632921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.976056 (E_RNA) where: Base-Base interactions energy: -1151.132 where: short stacking energy: -459.559 Base-Backbone interact. energy: -2.073 local terms energy: -452.770575 where: bonds (distance) C4'-P energy: -78.393 bonds (distance) P-C4' energy: -79.475 flat angles C4'-P-C4' energy: -105.901 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -128.358 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1586.436112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.203277 (E_RNA) where: Base-Base interactions energy: -1144.457 where: short stacking energy: -457.707 Base-Backbone interact. energy: 3.453 local terms energy: -452.198678 where: bonds (distance) C4'-P energy: -87.542 bonds (distance) P-C4' energy: -87.049 flat angles C4'-P-C4' energy: -97.090 flat angles P-C4'-P energy: -63.189 tors. eta vs tors. theta energy: -117.329 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1519.829035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.829035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.485276 (E_RNA) where: Base-Base interactions energy: -1075.353 where: short stacking energy: -444.400 Base-Backbone interact. energy: -2.886 local terms energy: -451.245564 where: bonds (distance) C4'-P energy: -82.958 bonds (distance) P-C4' energy: -75.684 flat angles C4'-P-C4' energy: -91.962 flat angles P-C4'-P energy: -74.336 tors. eta vs tors. theta energy: -126.305 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1493.136969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.136969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.815559 (E_RNA) where: Base-Base interactions energy: -1057.888 where: short stacking energy: -430.038 Base-Backbone interact. energy: 3.654 local terms energy: -444.581560 where: bonds (distance) C4'-P energy: -89.542 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -85.735 flat angles P-C4'-P energy: -66.809 tors. eta vs tors. theta energy: -128.057 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1497.432244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.432244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.921462 (E_RNA) where: Base-Base interactions energy: -1074.729 where: short stacking energy: -436.632 Base-Backbone interact. energy: 2.483 local terms energy: -431.675790 where: bonds (distance) C4'-P energy: -83.594 bonds (distance) P-C4' energy: -76.895 flat angles C4'-P-C4' energy: -86.973 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -125.420 Dist. restrs. and SS energy: 6.489 (S_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: 70 Temperature: 1.150000 Total energy: -1458.802960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.802960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.225614 (E_RNA) where: Base-Base interactions energy: -1081.758 where: short stacking energy: -435.791 Base-Backbone interact. energy: -2.321 local terms energy: -381.146718 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -93.547 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: 6.423 (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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1324.098682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.098682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.576604 (E_RNA) where: Base-Base interactions energy: -956.012 where: short stacking energy: -397.515 Base-Backbone interact. energy: 1.673 local terms energy: -377.236883 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -104.011 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1296.809714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.809714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.350604 (E_RNA) where: Base-Base interactions energy: -918.596 where: short stacking energy: -366.488 Base-Backbone interact. energy: -2.241 local terms energy: -391.513851 where: bonds (distance) C4'-P energy: -70.633 bonds (distance) P-C4' energy: -76.194 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -69.307 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: 15.541 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1224.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.007761 (E_RNA) where: Base-Base interactions energy: -896.836 where: short stacking energy: -367.641 Base-Backbone interact. energy: -0.123 local terms energy: -358.048410 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -88.038 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -103.368 Dist. restrs. and SS energy: 30.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1238.288908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.288908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.280414 (E_RNA) where: Base-Base interactions energy: -910.581 where: short stacking energy: -373.885 Base-Backbone interact. energy: -1.198 local terms energy: -343.501008 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 16.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1615.003166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.003166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.589738 (E_RNA) where: Base-Base interactions energy: -1142.667 where: short stacking energy: -468.225 Base-Backbone interact. energy: -2.283 local terms energy: -479.640244 where: bonds (distance) C4'-P energy: -86.875 bonds (distance) P-C4' energy: -96.901 flat angles C4'-P-C4' energy: -103.519 flat angles P-C4'-P energy: -62.112 tors. eta vs tors. theta energy: -130.233 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1583.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.923677 (E_RNA) where: Base-Base interactions energy: -1154.897 where: short stacking energy: -464.697 Base-Backbone interact. energy: -0.304 local terms energy: -434.722379 where: bonds (distance) C4'-P energy: -75.964 bonds (distance) P-C4' energy: -77.355 flat angles C4'-P-C4' energy: -96.637 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -126.061 Dist. restrs. and SS energy: 6.438 (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: 71 Temperature: 1.000000 Total energy: -1507.718040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.718040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.213614 (E_RNA) where: Base-Base interactions energy: -1072.942 where: short stacking energy: -447.915 Base-Backbone interact. energy: -2.516 local terms energy: -440.756488 where: bonds (distance) C4'-P energy: -78.881 bonds (distance) P-C4' energy: -87.894 flat angles C4'-P-C4' energy: -91.677 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -121.401 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1496.491243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.491243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.274653 (E_RNA) where: Base-Base interactions energy: -1067.326 where: short stacking energy: -461.310 Base-Backbone interact. energy: -1.963 local terms energy: -432.985588 where: bonds (distance) C4'-P energy: -86.221 bonds (distance) P-C4' energy: -72.165 flat angles C4'-P-C4' energy: -89.897 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -128.522 Dist. restrs. and SS energy: 5.783 (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: 71 Temperature: 1.100000 Total energy: -1476.108179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.108179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.405017 (E_RNA) where: Base-Base interactions energy: -1053.303 where: short stacking energy: -436.801 Base-Backbone interact. energy: -1.846 local terms energy: -431.256402 where: bonds (distance) C4'-P energy: -81.238 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -87.251 flat angles P-C4'-P energy: -65.387 tors. eta vs tors. theta energy: -119.029 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1444.822666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.822666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.075360 (E_RNA) where: Base-Base interactions energy: -1044.724 where: short stacking energy: -405.794 Base-Backbone interact. energy: -2.102 local terms energy: -404.248903 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -78.397 flat angles C4'-P-C4' energy: -88.931 flat angles P-C4'-P energy: -54.106 tors. eta vs tors. theta energy: -113.127 Dist. restrs. and SS energy: 6.253 (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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1389.729720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.729720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.119644 (E_RNA) where: Base-Base interactions energy: -1000.068 where: short stacking energy: -406.182 Base-Backbone interact. energy: -2.205 local terms energy: -400.846140 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -88.119 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -108.356 Dist. restrs. and SS energy: 13.390 (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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1350.052597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.052597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.471699 (E_RNA) where: Base-Base interactions energy: -995.136 where: short stacking energy: -387.726 Base-Backbone interact. energy: -2.041 local terms energy: -364.294116 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -68.095 tors. eta vs tors. theta energy: -104.380 Dist. restrs. and SS energy: 11.419 (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: 71 Temperature: 1.300000 Total energy: -1219.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.641793 (E_RNA) where: Base-Base interactions energy: -906.520 where: short stacking energy: -360.824 Base-Backbone interact. energy: 0.332 local terms energy: -334.453667 where: bonds (distance) C4'-P energy: -79.243 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -85.429 Dist. restrs. and SS energy: 20.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1239.160062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.160062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.784717 (E_RNA) where: Base-Base interactions energy: -924.889 where: short stacking energy: -354.915 Base-Backbone interact. energy: 5.168 local terms energy: -336.063899 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -68.429 flat angles C4'-P-C4' energy: -72.947 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -85.868 Dist. restrs. and SS energy: 16.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1603.507502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.507502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.153192 (E_RNA) where: Base-Base interactions energy: -1142.178 where: short stacking energy: -466.266 Base-Backbone interact. energy: -1.462 local terms energy: -470.513710 where: bonds (distance) C4'-P energy: -94.747 bonds (distance) P-C4' energy: -92.275 flat angles C4'-P-C4' energy: -91.732 flat angles P-C4'-P energy: -69.829 tors. eta vs tors. theta energy: -121.931 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1598.075671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.075671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.570832 (E_RNA) where: Base-Base interactions energy: -1133.427 where: short stacking energy: -456.302 Base-Backbone interact. energy: 0.467 local terms energy: -471.611576 where: bonds (distance) C4'-P energy: -81.222 bonds (distance) P-C4' energy: -91.768 flat angles C4'-P-C4' energy: -102.801 flat angles P-C4'-P energy: -72.264 tors. eta vs tors. theta energy: -123.557 Dist. restrs. and SS energy: 6.495 (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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1538.815569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.815569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.436805 (E_RNA) where: Base-Base interactions energy: -1102.586 where: short stacking energy: -454.636 Base-Backbone interact. energy: -1.234 local terms energy: -439.617604 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -80.507 flat angles C4'-P-C4' energy: -98.184 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -128.121 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1465.576539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.576539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.956048 (E_RNA) where: Base-Base interactions energy: -1075.283 where: short stacking energy: -444.501 Base-Backbone interact. energy: 3.354 local terms energy: -406.026582 where: bonds (distance) C4'-P energy: -73.291 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -90.704 flat angles P-C4'-P energy: -62.435 tors. eta vs tors. theta energy: -121.987 Dist. restrs. and SS energy: 12.380 (S_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: 72 Temperature: 1.100000 Total energy: -1485.597492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.597492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.354696 (E_RNA) where: Base-Base interactions energy: -1071.967 where: short stacking energy: -410.175 Base-Backbone interact. energy: -1.391 local terms energy: -420.996813 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -83.632 flat angles C4'-P-C4' energy: -96.725 flat angles P-C4'-P energy: -58.514 tors. eta vs tors. theta energy: -112.063 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1407.329343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.329343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.937342 (E_RNA) where: Base-Base interactions energy: -1033.678 where: short stacking energy: -410.150 Base-Backbone interact. energy: 3.696 local terms energy: -384.955926 where: bonds (distance) C4'-P energy: -83.139 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -81.741 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -103.554 Dist. restrs. and SS energy: 7.608 (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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1398.464210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.464210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.689744 (E_RNA) where: Base-Base interactions energy: -1005.763 where: short stacking energy: -397.476 Base-Backbone interact. energy: -1.998 local terms energy: -406.928626 where: bonds (distance) C4'-P energy: -76.995 bonds (distance) P-C4' energy: -78.829 flat angles C4'-P-C4' energy: -81.533 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -110.219 Dist. restrs. and SS energy: 16.226 (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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1371.762678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.762678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.477864 (E_RNA) where: Base-Base interactions energy: -998.379 where: short stacking energy: -386.580 Base-Backbone interact. energy: -2.836 local terms energy: -384.263134 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -74.830 flat angles C4'-P-C4' energy: -81.771 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -108.564 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1259.627346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.627346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.070156 (E_RNA) where: Base-Base interactions energy: -924.777 where: short stacking energy: -359.678 Base-Backbone interact. energy: -0.711 local terms energy: -341.581862 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -96.636 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1199.049596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.049596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.587521 (E_RNA) where: Base-Base interactions energy: -881.257 where: short stacking energy: -358.451 Base-Backbone interact. energy: 0.639 local terms energy: -344.969156 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -97.606 Dist. restrs. and SS energy: 26.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1592.501344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.501344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.139712 (E_RNA) where: Base-Base interactions energy: -1121.820 where: short stacking energy: -452.155 Base-Backbone interact. energy: -1.731 local terms energy: -479.588531 where: bonds (distance) C4'-P energy: -86.924 bonds (distance) P-C4' energy: -89.752 flat angles C4'-P-C4' energy: -102.848 flat angles P-C4'-P energy: -70.335 tors. eta vs tors. theta energy: -129.731 Dist. restrs. and SS energy: 10.638 (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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1581.342388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.342388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.162848 (E_RNA) where: Base-Base interactions energy: -1149.312 where: short stacking energy: -465.729 Base-Backbone interact. energy: 1.312 local terms energy: -438.163209 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -85.897 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -124.823 Dist. restrs. and SS energy: 4.820 (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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1556.596628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.596628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.875599 (E_RNA) where: Base-Base interactions energy: -1134.099 where: short stacking energy: -449.921 Base-Backbone interact. energy: 0.646 local terms energy: -430.422253 where: bonds (distance) C4'-P energy: -75.892 bonds (distance) P-C4' energy: -79.725 flat angles C4'-P-C4' energy: -83.186 flat angles P-C4'-P energy: -68.960 tors. eta vs tors. theta energy: -122.659 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1506.849853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.849853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.752423 (E_RNA) where: Base-Base interactions energy: -1095.141 where: short stacking energy: -433.850 Base-Backbone interact. energy: 0.538 local terms energy: -420.149812 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -79.290 flat angles C4'-P-C4' energy: -91.403 flat angles P-C4'-P energy: -60.164 tors. eta vs tors. theta energy: -114.463 Dist. restrs. and SS energy: 7.903 (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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1448.617494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.617494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.317969 (E_RNA) where: Base-Base interactions energy: -1035.728 where: short stacking energy: -426.498 Base-Backbone interact. energy: 1.086 local terms energy: -427.676085 where: bonds (distance) C4'-P energy: -85.319 bonds (distance) P-C4' energy: -73.577 flat angles C4'-P-C4' energy: -82.301 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -123.595 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1393.662474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.662474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.789145 (E_RNA) where: Base-Base interactions energy: -1012.658 where: short stacking energy: -396.965 Base-Backbone interact. energy: -2.067 local terms energy: -384.064045 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -79.835 flat angles C4'-P-C4' energy: -87.053 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -106.146 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1358.585570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.585570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.656750 (E_RNA) where: Base-Base interactions energy: -979.428 where: short stacking energy: -380.605 Base-Backbone interact. energy: -0.029 local terms energy: -393.199812 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -67.167 flat angles C4'-P-C4' energy: -85.683 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -116.417 Dist. restrs. and SS energy: 14.071 (S_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: 73 Temperature: 1.250000 Total energy: -1318.713278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.713278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.555464 (E_RNA) where: Base-Base interactions energy: -953.938 where: short stacking energy: -394.429 Base-Backbone interact. energy: -1.638 local terms energy: -372.978870 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -78.757 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -106.116 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1249.037569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.037569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.543494 (E_RNA) where: Base-Base interactions energy: -931.812 where: short stacking energy: -367.764 Base-Backbone interact. energy: 6.213 local terms energy: -344.944591 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -96.359 Dist. restrs. and SS energy: 21.506 (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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1181.875026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.875026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.775047 (E_RNA) where: Base-Base interactions energy: -862.843 where: short stacking energy: -342.817 Base-Backbone interact. energy: -4.558 local terms energy: -345.373728 where: bonds (distance) C4'-P energy: -63.447 bonds (distance) P-C4' energy: -72.040 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -49.229 tors. eta vs tors. theta energy: -92.127 Dist. restrs. and SS energy: 30.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1597.976274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.976274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.267895 (E_RNA) where: Base-Base interactions energy: -1155.749 where: short stacking energy: -452.891 Base-Backbone interact. energy: -0.514 local terms energy: -447.004068 where: bonds (distance) C4'-P energy: -79.121 bonds (distance) P-C4' energy: -85.733 flat angles C4'-P-C4' energy: -95.068 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -127.166 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1595.275631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.275631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.952736 (E_RNA) where: Base-Base interactions energy: -1156.048 where: short stacking energy: -468.755 Base-Backbone interact. energy: -2.812 local terms energy: -441.092195 where: bonds (distance) C4'-P energy: -75.639 bonds (distance) P-C4' energy: -86.305 flat angles C4'-P-C4' energy: -94.166 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -129.809 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1527.501671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.501671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.433553 (E_RNA) where: Base-Base interactions energy: -1129.877 where: short stacking energy: -446.322 Base-Backbone interact. energy: -0.211 local terms energy: -402.345687 where: bonds (distance) C4'-P energy: -70.792 bonds (distance) P-C4' energy: -73.054 flat angles C4'-P-C4' energy: -93.884 flat angles P-C4'-P energy: -56.646 tors. eta vs tors. theta energy: -107.970 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1499.922255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.922255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.788795 (E_RNA) where: Base-Base interactions energy: -1081.549 where: short stacking energy: -440.493 Base-Backbone interact. energy: -2.239 local terms energy: -421.000354 where: bonds (distance) C4'-P energy: -78.092 bonds (distance) P-C4' energy: -82.615 flat angles C4'-P-C4' energy: -82.716 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -124.180 Dist. restrs. and SS energy: 4.867 (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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1458.285061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.285061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.643969 (E_RNA) where: Base-Base interactions energy: -1037.202 where: short stacking energy: -442.862 Base-Backbone interact. energy: 2.482 local terms energy: -436.923741 where: bonds (distance) C4'-P energy: -74.250 bonds (distance) P-C4' energy: -83.250 flat angles C4'-P-C4' energy: -85.362 flat angles P-C4'-P energy: -62.920 tors. eta vs tors. theta energy: -131.142 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1419.856073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.856073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.176544 (E_RNA) where: Base-Base interactions energy: -1005.227 where: short stacking energy: -385.453 Base-Backbone interact. energy: -1.259 local terms energy: -420.690315 where: bonds (distance) C4'-P energy: -80.421 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -98.810 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -113.650 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1374.460543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.460543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.128900 (E_RNA) where: Base-Base interactions energy: -1005.972 where: short stacking energy: -402.598 Base-Backbone interact. energy: -1.106 local terms energy: -378.051289 where: bonds (distance) C4'-P energy: -68.249 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -77.377 flat angles P-C4'-P energy: -58.549 tors. eta vs tors. theta energy: -109.247 Dist. restrs. and SS energy: 10.668 (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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1381.408415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.408415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.785260 (E_RNA) where: Base-Base interactions energy: -1010.540 where: short stacking energy: -398.430 Base-Backbone interact. energy: -1.305 local terms energy: -377.940300 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -89.793 flat angles P-C4'-P energy: -56.636 tors. eta vs tors. theta energy: -111.501 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1288.777987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.777987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.008791 (E_RNA) where: Base-Base interactions energy: -949.648 where: short stacking energy: -371.124 Base-Backbone interact. energy: 0.937 local terms energy: -355.297340 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -89.929 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1176.465363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.465363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.000903 (E_RNA) where: Base-Base interactions energy: -867.990 where: short stacking energy: -356.941 Base-Backbone interact. energy: -0.625 local terms energy: -338.385935 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -89.020 Dist. restrs. and SS energy: 30.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1604.727735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.727735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.953667 (E_RNA) where: Base-Base interactions energy: -1164.254 where: short stacking energy: -461.248 Base-Backbone interact. energy: 1.983 local terms energy: -448.682950 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -87.904 flat angles C4'-P-C4' energy: -98.532 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -134.084 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1574.891329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.891329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.778914 (E_RNA) where: Base-Base interactions energy: -1120.924 where: short stacking energy: -446.088 Base-Backbone interact. energy: 1.179 local terms energy: -459.034095 where: bonds (distance) C4'-P energy: -88.250 bonds (distance) P-C4' energy: -82.326 flat angles C4'-P-C4' energy: -102.803 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -125.278 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1544.327546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.327546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.647628 (E_RNA) where: Base-Base interactions energy: -1110.351 where: short stacking energy: -453.291 Base-Backbone interact. energy: -2.140 local terms energy: -436.156531 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -88.197 flat angles C4'-P-C4' energy: -95.121 flat angles P-C4'-P energy: -60.654 tors. eta vs tors. theta energy: -125.341 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1521.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.354675 (E_RNA) where: Base-Base interactions energy: -1079.497 where: short stacking energy: -438.298 Base-Backbone interact. energy: -1.524 local terms energy: -450.334395 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -86.258 flat angles C4'-P-C4' energy: -98.925 flat angles P-C4'-P energy: -63.991 tors. eta vs tors. theta energy: -124.261 Dist. restrs. and SS energy: 9.494 (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: 75 Temperature: 1.100000 Total energy: -1444.570385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.570385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.535252 (E_RNA) where: Base-Base interactions energy: -1045.991 where: short stacking energy: -424.235 Base-Backbone interact. energy: -0.876 local terms energy: -407.667886 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -90.073 flat angles P-C4'-P energy: -60.492 tors. eta vs tors. theta energy: -116.781 Dist. restrs. and SS energy: 9.965 (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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1413.722043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.722043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.657761 (E_RNA) where: Base-Base interactions energy: -1028.294 where: short stacking energy: -408.198 Base-Backbone interact. energy: -1.707 local terms energy: -391.657097 where: bonds (distance) C4'-P energy: -74.441 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -114.676 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1366.738591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.738591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.966468 (E_RNA) where: Base-Base interactions energy: -991.197 where: short stacking energy: -407.685 Base-Backbone interact. energy: -0.432 local terms energy: -382.337892 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -91.719 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -122.704 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1320.666290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.666290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.649761 (E_RNA) where: Base-Base interactions energy: -958.027 where: short stacking energy: -379.138 Base-Backbone interact. energy: -1.828 local terms energy: -376.795092 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -77.764 flat angles C4'-P-C4' energy: -87.838 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -101.305 Dist. restrs. and SS energy: 15.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1295.684767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.684767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.148573 (E_RNA) where: Base-Base interactions energy: -909.035 where: short stacking energy: -371.929 Base-Backbone interact. energy: -1.736 local terms energy: -402.377893 where: bonds (distance) C4'-P energy: -77.198 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -99.067 flat angles P-C4'-P energy: -55.926 tors. eta vs tors. theta energy: -106.749 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1168.190051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.190051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.890154 (E_RNA) where: Base-Base interactions energy: -862.752 where: short stacking energy: -331.125 Base-Backbone interact. energy: -0.974 local terms energy: -328.164925 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -84.108 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -91.835 Dist. restrs. and SS energy: 23.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1625.595710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.595710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.617327 (E_RNA) where: Base-Base interactions energy: -1169.721 where: short stacking energy: -462.662 Base-Backbone interact. energy: -1.207 local terms energy: -460.689817 where: bonds (distance) C4'-P energy: -79.470 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -102.668 flat angles P-C4'-P energy: -68.440 tors. eta vs tors. theta energy: -127.502 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1591.515828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.515828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.569590 (E_RNA) where: Base-Base interactions energy: -1142.256 where: short stacking energy: -453.084 Base-Backbone interact. energy: -0.390 local terms energy: -453.923580 where: bonds (distance) C4'-P energy: -83.127 bonds (distance) P-C4' energy: -74.857 flat angles C4'-P-C4' energy: -98.516 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -132.753 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1535.582752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.582752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.619142 (E_RNA) where: Base-Base interactions energy: -1116.585 where: short stacking energy: -433.055 Base-Backbone interact. energy: 0.318 local terms energy: -425.352194 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -87.596 flat angles C4'-P-C4' energy: -94.678 flat angles P-C4'-P energy: -63.747 tors. eta vs tors. theta energy: -110.692 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1525.515261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.515261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.322429 (E_RNA) where: Base-Base interactions energy: -1086.423 where: short stacking energy: -432.663 Base-Backbone interact. energy: 1.365 local terms energy: -450.263665 where: bonds (distance) C4'-P energy: -76.297 bonds (distance) P-C4' energy: -87.945 flat angles C4'-P-C4' energy: -104.287 flat angles P-C4'-P energy: -63.732 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1411.993080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.993080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.953664 (E_RNA) where: Base-Base interactions energy: -1012.350 where: short stacking energy: -407.910 Base-Backbone interact. energy: -1.215 local terms energy: -412.388446 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -80.328 flat angles C4'-P-C4' energy: -90.034 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -108.289 Dist. restrs. and SS energy: 13.961 (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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1402.353943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.353943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.800779 (E_RNA) where: Base-Base interactions energy: -989.470 where: short stacking energy: -403.897 Base-Backbone interact. energy: -1.533 local terms energy: -416.797958 where: bonds (distance) C4'-P energy: -74.781 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -84.598 flat angles P-C4'-P energy: -67.895 tors. eta vs tors. theta energy: -119.920 Dist. restrs. and SS energy: 5.447 (S_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: 76 Temperature: 1.200000 Total energy: -1388.215902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.215902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.933164 (E_RNA) where: Base-Base interactions energy: -990.297 where: short stacking energy: -400.921 Base-Backbone interact. energy: 0.864 local terms energy: -409.499898 where: bonds (distance) C4'-P energy: -71.765 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -91.202 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -110.957 Dist. restrs. and SS energy: 10.717 (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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1327.963194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.963194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.256783 (E_RNA) where: Base-Base interactions energy: -957.237 where: short stacking energy: -367.438 Base-Backbone interact. energy: 0.971 local terms energy: -386.990032 where: bonds (distance) C4'-P energy: -75.428 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -82.349 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -107.560 Dist. restrs. and SS energy: 15.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1243.187766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.187766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.544668 (E_RNA) where: Base-Base interactions energy: -896.725 where: short stacking energy: -349.838 Base-Backbone interact. energy: -1.056 local terms energy: -359.763552 where: bonds (distance) C4'-P energy: -75.912 bonds (distance) P-C4' energy: -72.289 flat angles C4'-P-C4' energy: -73.145 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -89.676 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1193.132310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.132310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.462076 (E_RNA) where: Base-Base interactions energy: -865.881 where: short stacking energy: -326.415 Base-Backbone interact. energy: 0.623 local terms energy: -347.203569 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: 19.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1623.301811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.301811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.611124 (E_RNA) where: Base-Base interactions energy: -1142.883 where: short stacking energy: -464.671 Base-Backbone interact. energy: -0.925 local terms energy: -487.802424 where: bonds (distance) C4'-P energy: -94.761 bonds (distance) P-C4' energy: -87.872 flat angles C4'-P-C4' energy: -107.205 flat angles P-C4'-P energy: -63.442 tors. eta vs tors. theta energy: -134.522 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1595.886509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.886509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.823681 (E_RNA) where: Base-Base interactions energy: -1130.436 where: short stacking energy: -442.359 Base-Backbone interact. energy: -0.027 local terms energy: -469.360025 where: bonds (distance) C4'-P energy: -76.817 bonds (distance) P-C4' energy: -83.342 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -133.235 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1529.826572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.826572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.389443 (E_RNA) where: Base-Base interactions energy: -1098.986 where: short stacking energy: -458.139 Base-Backbone interact. energy: -3.236 local terms energy: -434.167114 where: bonds (distance) C4'-P energy: -80.306 bonds (distance) P-C4' energy: -71.690 flat angles C4'-P-C4' energy: -99.594 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -119.602 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1502.779471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.779471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.604114 (E_RNA) where: Base-Base interactions energy: -1083.557 where: short stacking energy: -441.212 Base-Backbone interact. energy: -0.349 local terms energy: -424.698284 where: bonds (distance) C4'-P energy: -76.277 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -96.093 flat angles P-C4'-P energy: -68.762 tors. eta vs tors. theta energy: -120.212 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1401.701408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.701408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.463952 (E_RNA) where: Base-Base interactions energy: -998.760 where: short stacking energy: -399.892 Base-Backbone interact. energy: -1.659 local terms energy: -414.045554 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -73.048 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -66.622 tors. eta vs tors. theta energy: -109.500 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1376.321444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.321444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.757177 (E_RNA) where: Base-Base interactions energy: -1003.229 where: short stacking energy: -402.835 Base-Backbone interact. energy: -3.311 local terms energy: -384.217023 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -87.454 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -106.390 Dist. restrs. and SS energy: 14.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1384.537099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.537099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.304481 (E_RNA) where: Base-Base interactions energy: -1020.203 where: short stacking energy: -398.352 Base-Backbone interact. energy: -1.719 local terms energy: -366.382092 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -114.528 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1304.139847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.139847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.323521 (E_RNA) where: Base-Base interactions energy: -966.275 where: short stacking energy: -375.818 Base-Backbone interact. energy: 0.513 local terms energy: -349.561943 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1293.402682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.402682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.123343 (E_RNA) where: Base-Base interactions energy: -925.658 where: short stacking energy: -369.319 Base-Backbone interact. energy: -1.921 local terms energy: -384.544721 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -85.356 flat angles C4'-P-C4' energy: -86.125 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -107.087 Dist. restrs. and SS energy: 18.721 (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: 77 Temperature: 1.350000 Total energy: -1198.391041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.391041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.649056 (E_RNA) where: Base-Base interactions energy: -888.547 where: short stacking energy: -352.203 Base-Backbone interact. energy: 0.757 local terms energy: -331.859088 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -93.178 Dist. restrs. and SS energy: 21.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1622.145445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.145445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.049986 (E_RNA) where: Base-Base interactions energy: -1159.086 where: short stacking energy: -456.980 Base-Backbone interact. energy: 0.214 local terms energy: -469.177214 where: bonds (distance) C4'-P energy: -93.304 bonds (distance) P-C4' energy: -88.212 flat angles C4'-P-C4' energy: -96.060 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -130.638 Dist. restrs. and SS energy: 5.905 (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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1595.218497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.218497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.219729 (E_RNA) where: Base-Base interactions energy: -1146.639 where: short stacking energy: -452.211 Base-Backbone interact. energy: -0.117 local terms energy: -454.463798 where: bonds (distance) C4'-P energy: -75.897 bonds (distance) P-C4' energy: -84.703 flat angles C4'-P-C4' energy: -91.649 flat angles P-C4'-P energy: -64.992 tors. eta vs tors. theta energy: -137.223 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1558.237708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.237708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.159477 (E_RNA) where: Base-Base interactions energy: -1113.431 where: short stacking energy: -447.470 Base-Backbone interact. energy: 0.183 local terms energy: -449.911220 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -82.305 flat angles C4'-P-C4' energy: -95.579 flat angles P-C4'-P energy: -62.545 tors. eta vs tors. theta energy: -130.806 Dist. restrs. and SS energy: 4.922 (S_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: 78 Temperature: 1.050000 Total energy: -1502.193180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.193180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.791912 (E_RNA) where: Base-Base interactions energy: -1100.895 where: short stacking energy: -436.538 Base-Backbone interact. energy: -2.505 local terms energy: -406.391127 where: bonds (distance) C4'-P energy: -76.317 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -89.420 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -114.929 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1465.381727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.381727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.303017 (E_RNA) where: Base-Base interactions energy: -1062.287 where: short stacking energy: -419.269 Base-Backbone interact. energy: -1.513 local terms energy: -411.503156 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -79.160 flat angles C4'-P-C4' energy: -86.887 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -113.564 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1358.511745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.511745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.747038 (E_RNA) where: Base-Base interactions energy: -985.780 where: short stacking energy: -407.192 Base-Backbone interact. energy: -0.634 local terms energy: -391.333057 where: bonds (distance) C4'-P energy: -69.961 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -94.169 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -116.519 Dist. restrs. and SS energy: 19.235 (S_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: 78 Temperature: 1.200000 Total energy: -1337.190330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.190330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.663025 (E_RNA) where: Base-Base interactions energy: -963.430 where: short stacking energy: -394.210 Base-Backbone interact. energy: -0.045 local terms energy: -388.188460 where: bonds (distance) C4'-P energy: -70.979 bonds (distance) P-C4' energy: -72.227 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -108.856 Dist. restrs. and SS energy: 14.473 (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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1289.409283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.409283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.008699 (E_RNA) where: Base-Base interactions energy: -960.611 where: short stacking energy: -369.788 Base-Backbone interact. energy: -1.416 local terms energy: -340.981568 where: bonds (distance) C4'-P energy: -64.591 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -100.751 Dist. restrs. and SS energy: 13.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1253.311932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.311932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.818738 (E_RNA) where: Base-Base interactions energy: -915.637 where: short stacking energy: -357.703 Base-Backbone interact. energy: -1.129 local terms energy: -345.052647 where: bonds (distance) C4'-P energy: -65.102 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -76.189 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -102.853 Dist. restrs. and SS energy: 8.507 (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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1184.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.862363 (E_RNA) where: Base-Base interactions energy: -881.464 where: short stacking energy: -338.864 Base-Backbone interact. energy: 0.771 local terms energy: -320.169484 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -68.867 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 16.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1621.158288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.158288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.646705 (E_RNA) where: Base-Base interactions energy: -1170.733 where: short stacking energy: -470.129 Base-Backbone interact. energy: -1.519 local terms energy: -454.395185 where: bonds (distance) C4'-P energy: -89.193 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -94.018 flat angles P-C4'-P energy: -69.593 tors. eta vs tors. theta energy: -128.932 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1581.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.787399 (E_RNA) where: Base-Base interactions energy: -1130.507 where: short stacking energy: -459.792 Base-Backbone interact. energy: -0.945 local terms energy: -455.335301 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -73.902 flat angles C4'-P-C4' energy: -98.717 flat angles P-C4'-P energy: -73.074 tors. eta vs tors. theta energy: -125.740 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1547.790482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.790482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.905259 (E_RNA) where: Base-Base interactions energy: -1117.864 where: short stacking energy: -431.810 Base-Backbone interact. energy: -1.070 local terms energy: -438.971597 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -90.631 flat angles C4'-P-C4' energy: -87.292 flat angles P-C4'-P energy: -64.628 tors. eta vs tors. theta energy: -119.743 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1497.576957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.576957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.053585 (E_RNA) where: Base-Base interactions energy: -1108.539 where: short stacking energy: -433.415 Base-Backbone interact. energy: 7.094 local terms energy: -403.607756 where: bonds (distance) C4'-P energy: -71.814 bonds (distance) P-C4' energy: -80.802 flat angles C4'-P-C4' energy: -91.099 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -109.626 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1473.737103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.737103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.076019 (E_RNA) where: Base-Base interactions energy: -1065.808 where: short stacking energy: -417.559 Base-Backbone interact. energy: -1.746 local terms energy: -412.521431 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -89.268 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -114.604 Dist. restrs. and SS energy: 6.339 (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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1409.766344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.766344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.247026 (E_RNA) where: Base-Base interactions energy: -1007.300 where: short stacking energy: -403.272 Base-Backbone interact. energy: -1.074 local terms energy: -407.873668 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -75.859 flat angles C4'-P-C4' energy: -91.033 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -115.855 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1335.171735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.171735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.394318 (E_RNA) where: Base-Base interactions energy: -965.765 where: short stacking energy: -372.148 Base-Backbone interact. energy: 0.254 local terms energy: -378.883261 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -82.040 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -109.307 Dist. restrs. and SS energy: 9.223 (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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1312.367766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.367766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.316893 (E_RNA) where: Base-Base interactions energy: -964.225 where: short stacking energy: -398.122 Base-Backbone interact. energy: 4.241 local terms energy: -362.332596 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -102.777 Dist. restrs. and SS energy: 9.949 (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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1264.390903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.390903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.874148 (E_RNA) where: Base-Base interactions energy: -925.956 where: short stacking energy: -370.937 Base-Backbone interact. energy: -1.274 local terms energy: -351.643998 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -101.722 Dist. restrs. and SS energy: 14.483 (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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1201.775480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.775480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.951269 (E_RNA) where: Base-Base interactions energy: -867.034 where: short stacking energy: -337.144 Base-Backbone interact. energy: -1.615 local terms energy: -357.303001 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -83.225 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -85.893 Dist. restrs. and SS energy: 24.176 (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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1613.890314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.890314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.543014 (E_RNA) where: Base-Base interactions energy: -1166.195 where: short stacking energy: -465.456 Base-Backbone interact. energy: -1.677 local terms energy: -451.671124 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -93.205 flat angles C4'-P-C4' energy: -93.850 flat angles P-C4'-P energy: -68.383 tors. eta vs tors. theta energy: -130.502 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1590.609200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.609200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.479849 (E_RNA) where: Base-Base interactions energy: -1143.180 where: short stacking energy: -449.991 Base-Backbone interact. energy: -3.961 local terms energy: -449.338769 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -94.783 flat angles C4'-P-C4' energy: -91.199 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -127.545 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1545.409328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.409328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.473795 (E_RNA) where: Base-Base interactions energy: -1130.722 where: short stacking energy: -458.342 Base-Backbone interact. energy: 0.631 local terms energy: -424.382832 where: bonds (distance) C4'-P energy: -78.771 bonds (distance) P-C4' energy: -72.239 flat angles C4'-P-C4' energy: -88.436 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -123.909 Dist. restrs. and SS energy: 9.064 (S_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: 80 Temperature: 1.050000 Total energy: -1505.959049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.959049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.715228 (E_RNA) where: Base-Base interactions energy: -1085.154 where: short stacking energy: -427.226 Base-Backbone interact. energy: 5.681 local terms energy: -434.242891 where: bonds (distance) C4'-P energy: -79.349 bonds (distance) P-C4' energy: -94.889 flat angles C4'-P-C4' energy: -94.466 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -114.648 Dist. restrs. and SS energy: 7.756 (S_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: 80 Temperature: 1.100000 Total energy: -1472.307520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.307520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.682273 (E_RNA) where: Base-Base interactions energy: -1060.333 where: short stacking energy: -419.932 Base-Backbone interact. energy: -2.321 local terms energy: -414.027670 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -82.449 flat angles C4'-P-C4' energy: -88.887 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -117.865 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1410.130417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.130417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.292643 (E_RNA) where: Base-Base interactions energy: -1013.439 where: short stacking energy: -416.346 Base-Backbone interact. energy: -0.600 local terms energy: -406.253449 where: bonds (distance) C4'-P energy: -80.531 bonds (distance) P-C4' energy: -77.552 flat angles C4'-P-C4' energy: -74.541 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -112.300 Dist. restrs. and SS energy: 10.162 (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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1378.884680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.884680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.665818 (E_RNA) where: Base-Base interactions energy: -1011.825 where: short stacking energy: -405.872 Base-Backbone interact. energy: 6.858 local terms energy: -386.698109 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -95.198 flat angles P-C4'-P energy: -59.727 tors. eta vs tors. theta energy: -112.262 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1331.151471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.151471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.100208 (E_RNA) where: Base-Base interactions energy: -981.800 where: short stacking energy: -393.909 Base-Backbone interact. energy: -0.556 local terms energy: -369.743681 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -82.361 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -102.396 Dist. restrs. and SS energy: 20.949 (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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1286.134360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.134360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.319153 (E_RNA) where: Base-Base interactions energy: -932.796 where: short stacking energy: -376.991 Base-Backbone interact. energy: -2.916 local terms energy: -367.607071 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -73.854 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -102.626 Dist. restrs. and SS energy: 17.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1225.590558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.590558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.213094 (E_RNA) where: Base-Base interactions energy: -923.290 where: short stacking energy: -369.860 Base-Backbone interact. energy: 2.408 local terms energy: -326.330745 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -92.632 Dist. restrs. and SS energy: 21.623 (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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1620.004352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.004352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.854038 (E_RNA) where: Base-Base interactions energy: -1170.003 where: short stacking energy: -459.605 Base-Backbone interact. energy: -1.013 local terms energy: -453.838642 where: bonds (distance) C4'-P energy: -77.987 bonds (distance) P-C4' energy: -76.747 flat angles C4'-P-C4' energy: -97.144 flat angles P-C4'-P energy: -72.063 tors. eta vs tors. theta energy: -129.898 Dist. restrs. and SS energy: 4.850 (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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1584.383524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.383524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.862832 (E_RNA) where: Base-Base interactions energy: -1141.047 where: short stacking energy: -453.996 Base-Backbone interact. energy: 1.192 local terms energy: -450.008551 where: bonds (distance) C4'-P energy: -78.618 bonds (distance) P-C4' energy: -86.950 flat angles C4'-P-C4' energy: -100.188 flat angles P-C4'-P energy: -59.248 tors. eta vs tors. theta energy: -125.004 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1571.263447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.263447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.629260 (E_RNA) where: Base-Base interactions energy: -1142.317 where: short stacking energy: -460.278 Base-Backbone interact. energy: -2.550 local terms energy: -432.762809 where: bonds (distance) C4'-P energy: -74.270 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -95.631 flat angles P-C4'-P energy: -62.912 tors. eta vs tors. theta energy: -124.242 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1501.047905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.047905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.175207 (E_RNA) where: Base-Base interactions energy: -1086.407 where: short stacking energy: -436.445 Base-Backbone interact. energy: -3.728 local terms energy: -427.040545 where: bonds (distance) C4'-P energy: -71.914 bonds (distance) P-C4' energy: -74.138 flat angles C4'-P-C4' energy: -97.889 flat angles P-C4'-P energy: -62.535 tors. eta vs tors. theta energy: -120.564 Dist. restrs. and SS energy: 16.127 (S_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: 81 Temperature: 1.100000 Total energy: -1480.263283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.263283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.305847 (E_RNA) where: Base-Base interactions energy: -1073.285 where: short stacking energy: -435.737 Base-Backbone interact. energy: -1.085 local terms energy: -415.936760 where: bonds (distance) C4'-P energy: -82.489 bonds (distance) P-C4' energy: -80.498 flat angles C4'-P-C4' energy: -88.967 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -109.672 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: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1413.881711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.881711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.520732 (E_RNA) where: Base-Base interactions energy: -1008.201 where: short stacking energy: -413.535 Base-Backbone interact. energy: -3.585 local terms energy: -408.734539 where: bonds (distance) C4'-P energy: -71.587 bonds (distance) P-C4' energy: -77.574 flat angles C4'-P-C4' energy: -92.594 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -118.467 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1370.516083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.516083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.773660 (E_RNA) where: Base-Base interactions energy: -989.504 where: short stacking energy: -373.168 Base-Backbone interact. energy: -0.385 local terms energy: -390.884061 where: bonds (distance) C4'-P energy: -80.407 bonds (distance) P-C4' energy: -80.832 flat angles C4'-P-C4' energy: -83.428 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -100.468 Dist. restrs. and SS energy: 10.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1374.105499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.105499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.573138 (E_RNA) where: Base-Base interactions energy: -1010.720 where: short stacking energy: -405.674 Base-Backbone interact. energy: 4.942 local terms energy: -377.795548 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -116.673 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1254.250218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.250218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.408235 (E_RNA) where: Base-Base interactions energy: -918.802 where: short stacking energy: -374.439 Base-Backbone interact. energy: -1.007 local terms energy: -351.598681 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -75.909 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -92.873 Dist. restrs. and SS energy: 17.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1244.376940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.376940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.971160 (E_RNA) where: Base-Base interactions energy: -904.971 where: short stacking energy: -350.633 Base-Backbone interact. energy: -2.575 local terms energy: -359.424615 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -84.070 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -102.578 Dist. restrs. and SS energy: 22.594 (S_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: 82 Temperature: 0.900000 Total energy: -1631.535829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.535829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.670360 (E_RNA) where: Base-Base interactions energy: -1161.349 where: short stacking energy: -462.783 Base-Backbone interact. energy: 0.563 local terms energy: -476.884793 where: bonds (distance) C4'-P energy: -92.208 bonds (distance) P-C4' energy: -84.579 flat angles C4'-P-C4' energy: -103.347 flat angles P-C4'-P energy: -68.239 tors. eta vs tors. theta energy: -128.511 Dist. restrs. and SS energy: 6.135 (S_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: 82 Temperature: 0.950000 Total energy: -1586.686395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.686395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.006936 (E_RNA) where: Base-Base interactions energy: -1137.021 where: short stacking energy: -437.674 Base-Backbone interact. energy: -0.904 local terms energy: -453.081707 where: bonds (distance) C4'-P energy: -82.541 bonds (distance) P-C4' energy: -84.514 flat angles C4'-P-C4' energy: -99.638 flat angles P-C4'-P energy: -64.140 tors. eta vs tors. theta energy: -122.250 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1568.540246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.540246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.776089 (E_RNA) where: Base-Base interactions energy: -1142.343 where: short stacking energy: -449.669 Base-Backbone interact. energy: -1.068 local terms energy: -431.365439 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -78.331 flat angles C4'-P-C4' energy: -99.478 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -117.687 Dist. restrs. and SS energy: 6.236 (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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1532.958383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.958383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.285121 (E_RNA) where: Base-Base interactions energy: -1115.539 where: short stacking energy: -451.749 Base-Backbone interact. energy: 7.055 local terms energy: -431.801038 where: bonds (distance) C4'-P energy: -80.284 bonds (distance) P-C4' energy: -86.369 flat angles C4'-P-C4' energy: -93.154 flat angles P-C4'-P energy: -55.088 tors. eta vs tors. theta energy: -116.906 Dist. restrs. and SS energy: 7.327 (S_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: 82 Temperature: 1.100000 Total energy: -1474.512335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.512335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.115919 (E_RNA) where: Base-Base interactions energy: -1088.161 where: short stacking energy: -437.508 Base-Backbone interact. energy: -1.209 local terms energy: -394.745850 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -83.554 flat angles P-C4'-P energy: -56.942 tors. eta vs tors. theta energy: -115.072 Dist. restrs. and SS energy: 9.604 (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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1413.156621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.156621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.536664 (E_RNA) where: Base-Base interactions energy: -1023.148 where: short stacking energy: -413.359 Base-Backbone interact. energy: -2.623 local terms energy: -399.765420 where: bonds (distance) C4'-P energy: -76.017 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -81.437 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -118.152 Dist. restrs. and SS energy: 12.380 (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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1358.496509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.496509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.341465 (E_RNA) where: Base-Base interactions energy: -977.743 where: short stacking energy: -383.712 Base-Backbone interact. energy: 1.148 local terms energy: -387.746187 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -80.957 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -112.423 Dist. restrs. and SS energy: 5.845 (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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1303.990396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.990396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.914584 (E_RNA) where: Base-Base interactions energy: -928.886 where: short stacking energy: -375.977 Base-Backbone interact. energy: -3.702 local terms energy: -386.326800 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -74.837 flat angles C4'-P-C4' energy: -82.276 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -115.924 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1303.281072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.281072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.238197 (E_RNA) where: Base-Base interactions energy: -943.726 where: short stacking energy: -378.959 Base-Backbone interact. energy: 4.924 local terms energy: -378.436095 where: bonds (distance) C4'-P energy: -70.294 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -89.223 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -98.936 Dist. restrs. and SS energy: 13.957 (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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1224.509182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.957221 (E_RNA) where: Base-Base interactions energy: -885.881 where: short stacking energy: -360.916 Base-Backbone interact. energy: -3.599 local terms energy: -351.477296 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -64.877 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -99.156 Dist. restrs. and SS energy: 16.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1615.380873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.380873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.754219 (E_RNA) where: Base-Base interactions energy: -1179.554 where: short stacking energy: -479.926 Base-Backbone interact. energy: 1.019 local terms energy: -443.219693 where: bonds (distance) C4'-P energy: -87.858 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -87.112 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -133.399 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1583.134096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.134096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.939468 (E_RNA) where: Base-Base interactions energy: -1152.914 where: short stacking energy: -450.340 Base-Backbone interact. energy: 1.056 local terms energy: -440.081111 where: bonds (distance) C4'-P energy: -74.015 bonds (distance) P-C4' energy: -80.448 flat angles C4'-P-C4' energy: -95.805 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -127.941 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1549.656542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.656542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.506383 (E_RNA) where: Base-Base interactions energy: -1096.230 where: short stacking energy: -443.890 Base-Backbone interact. energy: -2.349 local terms energy: -458.927411 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -91.291 flat angles C4'-P-C4' energy: -95.879 flat angles P-C4'-P energy: -82.901 tors. eta vs tors. theta energy: -118.491 Dist. restrs. and SS energy: 7.850 (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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1517.603395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.603395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.608711 (E_RNA) where: Base-Base interactions energy: -1103.574 where: short stacking energy: -446.617 Base-Backbone interact. energy: 3.694 local terms energy: -426.728456 where: bonds (distance) C4'-P energy: -75.764 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -97.173 flat angles P-C4'-P energy: -64.949 tors. eta vs tors. theta energy: -112.955 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1472.230142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.230142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.843041 (E_RNA) where: Base-Base interactions energy: -1066.066 where: short stacking energy: -425.531 Base-Backbone interact. energy: -5.197 local terms energy: -410.580008 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -85.996 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -116.882 Dist. restrs. and SS energy: 9.613 (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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1411.799610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.799610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.027108 (E_RNA) where: Base-Base interactions energy: -1023.794 where: short stacking energy: -419.239 Base-Backbone interact. energy: -0.722 local terms energy: -396.511207 where: bonds (distance) C4'-P energy: -75.798 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -91.740 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -113.979 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1345.847084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.847084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.700986 (E_RNA) where: Base-Base interactions energy: -976.421 where: short stacking energy: -374.755 Base-Backbone interact. energy: 0.655 local terms energy: -380.935806 where: bonds (distance) C4'-P energy: -72.468 bonds (distance) P-C4' energy: -69.741 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -57.174 tors. eta vs tors. theta energy: -91.628 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1318.658117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.658117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.975040 (E_RNA) where: Base-Base interactions energy: -958.119 where: short stacking energy: -371.507 Base-Backbone interact. energy: 2.852 local terms energy: -387.707205 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -86.805 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -109.865 Dist. restrs. and SS energy: 24.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1239.757592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.757592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.249461 (E_RNA) where: Base-Base interactions energy: -914.299 where: short stacking energy: -364.657 Base-Backbone interact. energy: -1.352 local terms energy: -339.598609 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -86.996 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1253.075024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.075024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.706924 (E_RNA) where: Base-Base interactions energy: -908.349 where: short stacking energy: -361.252 Base-Backbone interact. energy: -1.958 local terms energy: -358.400032 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -78.317 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: 15.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1612.585426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.116415 (E_RNA) where: Base-Base interactions energy: -1148.879 where: short stacking energy: -462.724 Base-Backbone interact. energy: -1.272 local terms energy: -467.965023 where: bonds (distance) C4'-P energy: -73.529 bonds (distance) P-C4' energy: -94.061 flat angles C4'-P-C4' energy: -99.545 flat angles P-C4'-P energy: -70.406 tors. eta vs tors. theta energy: -130.424 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1612.253577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.253577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.540916 (E_RNA) where: Base-Base interactions energy: -1164.695 where: short stacking energy: -452.521 Base-Backbone interact. energy: 0.470 local terms energy: -453.315930 where: bonds (distance) C4'-P energy: -87.089 bonds (distance) P-C4' energy: -77.479 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -132.086 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1545.543631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.543631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.754361 (E_RNA) where: Base-Base interactions energy: -1120.542 where: short stacking energy: -470.760 Base-Backbone interact. energy: 3.228 local terms energy: -433.439536 where: bonds (distance) C4'-P energy: -83.748 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -93.886 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -124.520 Dist. restrs. and SS energy: 5.211 (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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1500.695853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.852081 (E_RNA) where: Base-Base interactions energy: -1082.450 where: short stacking energy: -426.364 Base-Backbone interact. energy: 0.222 local terms energy: -427.624533 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -75.846 flat angles C4'-P-C4' energy: -92.172 flat angles P-C4'-P energy: -66.964 tors. eta vs tors. theta energy: -118.401 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1456.114898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.114898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.928432 (E_RNA) where: Base-Base interactions energy: -1037.847 where: short stacking energy: -445.090 Base-Backbone interact. energy: -1.818 local terms energy: -428.262726 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -79.341 flat angles C4'-P-C4' energy: -94.520 flat angles P-C4'-P energy: -59.599 tors. eta vs tors. theta energy: -125.987 Dist. restrs. and SS energy: 11.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1431.679651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.679651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.419901 (E_RNA) where: Base-Base interactions energy: -1039.981 where: short stacking energy: -402.306 Base-Backbone interact. energy: -0.804 local terms energy: -404.635182 where: bonds (distance) C4'-P energy: -79.276 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -109.123 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1374.018370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.018370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.358661 (E_RNA) where: Base-Base interactions energy: -1002.610 where: short stacking energy: -392.852 Base-Backbone interact. energy: -2.233 local terms energy: -378.515730 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -83.548 flat angles C4'-P-C4' energy: -89.641 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1315.919618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.919618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.716377 (E_RNA) where: Base-Base interactions energy: -947.826 where: short stacking energy: -366.837 Base-Backbone interact. energy: 3.297 local terms energy: -393.188095 where: bonds (distance) C4'-P energy: -77.419 bonds (distance) P-C4' energy: -81.638 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: 21.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1269.627197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.627197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.574519 (E_RNA) where: Base-Base interactions energy: -922.562 where: short stacking energy: -360.782 Base-Backbone interact. energy: 0.309 local terms energy: -371.321500 where: bonds (distance) C4'-P energy: -69.529 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -75.106 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -102.061 Dist. restrs. and SS energy: 23.947 (S_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: 84 Temperature: 1.350000 Total energy: -1207.411459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.411459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.090482 (E_RNA) where: Base-Base interactions energy: -881.107 where: short stacking energy: -346.712 Base-Backbone interact. energy: 0.791 local terms energy: -341.774571 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -97.117 Dist. restrs. and SS energy: 14.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1608.203532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.203532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.553707 (E_RNA) where: Base-Base interactions energy: -1155.935 where: short stacking energy: -472.714 Base-Backbone interact. energy: -1.339 local terms energy: -458.280034 where: bonds (distance) C4'-P energy: -87.073 bonds (distance) P-C4' energy: -88.898 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -127.408 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1602.363396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.363396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.062126 (E_RNA) where: Base-Base interactions energy: -1158.448 where: short stacking energy: -460.178 Base-Backbone interact. energy: 2.625 local terms energy: -451.238457 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -82.229 flat angles C4'-P-C4' energy: -96.272 flat angles P-C4'-P energy: -65.390 tors. eta vs tors. theta energy: -135.109 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1529.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.660044 (E_RNA) where: Base-Base interactions energy: -1093.302 where: short stacking energy: -438.631 Base-Backbone interact. energy: 1.144 local terms energy: -444.502235 where: bonds (distance) C4'-P energy: -83.371 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -91.342 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -120.696 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1505.451629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.451629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.058237 (E_RNA) where: Base-Base interactions energy: -1080.208 where: short stacking energy: -439.049 Base-Backbone interact. energy: -1.149 local terms energy: -432.700442 where: bonds (distance) C4'-P energy: -77.983 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -92.812 flat angles P-C4'-P energy: -65.105 tors. eta vs tors. theta energy: -124.606 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1453.220808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.220808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.067799 (E_RNA) where: Base-Base interactions energy: -1044.736 where: short stacking energy: -444.638 Base-Backbone interact. energy: -1.650 local terms energy: -417.681486 where: bonds (distance) C4'-P energy: -77.631 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -92.969 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -120.274 Dist. restrs. and SS energy: 10.847 (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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1446.556324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.556324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.247100 (E_RNA) where: Base-Base interactions energy: -1058.649 where: short stacking energy: -421.551 Base-Backbone interact. energy: -0.268 local terms energy: -402.329456 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -74.167 flat angles P-C4'-P energy: -66.030 tors. eta vs tors. theta energy: -118.513 Dist. restrs. and SS energy: 14.691 (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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1368.634676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.634676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.108126 (E_RNA) where: Base-Base interactions energy: -982.417 where: short stacking energy: -388.677 Base-Backbone interact. energy: -2.906 local terms energy: -393.785005 where: bonds (distance) C4'-P energy: -79.307 bonds (distance) P-C4' energy: -76.338 flat angles C4'-P-C4' energy: -86.236 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: 10.473 (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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1350.361687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.361687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.775635 (E_RNA) where: Base-Base interactions energy: -992.338 where: short stacking energy: -386.733 Base-Backbone interact. energy: 0.233 local terms energy: -368.671111 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -68.473 flat angles C4'-P-C4' energy: -84.457 flat angles P-C4'-P energy: -59.543 tors. eta vs tors. theta energy: -105.843 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1291.879930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.879930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.721456 (E_RNA) where: Base-Base interactions energy: -945.237 where: short stacking energy: -384.513 Base-Backbone interact. energy: -3.084 local terms energy: -366.400875 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -88.595 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -110.450 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1218.391248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.391248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.814701 (E_RNA) where: Base-Base interactions energy: -889.888 where: short stacking energy: -362.971 Base-Backbone interact. energy: -1.871 local terms energy: -350.055949 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -75.582 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -106.474 Dist. restrs. and SS energy: 23.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1620.357510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.357510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.414214 (E_RNA) where: Base-Base interactions energy: -1172.801 where: short stacking energy: -467.778 Base-Backbone interact. energy: -0.450 local terms energy: -452.163602 where: bonds (distance) C4'-P energy: -84.871 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -97.423 flat angles P-C4'-P energy: -57.783 tors. eta vs tors. theta energy: -136.610 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1591.643755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.643755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.244637 (E_RNA) where: Base-Base interactions energy: -1146.227 where: short stacking energy: -444.967 Base-Backbone interact. energy: 4.478 local terms energy: -460.495611 where: bonds (distance) C4'-P energy: -80.395 bonds (distance) P-C4' energy: -86.877 flat angles C4'-P-C4' energy: -97.709 flat angles P-C4'-P energy: -68.690 tors. eta vs tors. theta energy: -126.825 Dist. restrs. and SS energy: 10.601 (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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1545.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.588535 (E_RNA) where: Base-Base interactions energy: -1100.891 where: short stacking energy: -462.870 Base-Backbone interact. energy: 0.498 local terms energy: -454.196037 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -78.958 flat angles C4'-P-C4' energy: -100.413 flat angles P-C4'-P energy: -66.449 tors. eta vs tors. theta energy: -133.579 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1497.640224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.640224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.954598 (E_RNA) where: Base-Base interactions energy: -1094.054 where: short stacking energy: -449.507 Base-Backbone interact. energy: -2.012 local terms energy: -421.888619 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -86.474 flat angles P-C4'-P energy: -63.500 tors. eta vs tors. theta energy: -131.756 Dist. restrs. and SS energy: 20.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1456.311666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.311666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.874756 (E_RNA) where: Base-Base interactions energy: -1040.096 where: short stacking energy: -415.108 Base-Backbone interact. energy: -1.702 local terms energy: -424.076937 where: bonds (distance) C4'-P energy: -81.874 bonds (distance) P-C4' energy: -78.385 flat angles C4'-P-C4' energy: -87.862 flat angles P-C4'-P energy: -56.147 tors. eta vs tors. theta energy: -119.810 Dist. restrs. and SS energy: 9.563 (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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1443.797011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.797011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.004386 (E_RNA) where: Base-Base interactions energy: -1035.897 where: short stacking energy: -443.593 Base-Backbone interact. energy: 4.689 local terms energy: -425.796212 where: bonds (distance) C4'-P energy: -76.857 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -89.080 flat angles P-C4'-P energy: -62.240 tors. eta vs tors. theta energy: -128.545 Dist. restrs. and SS energy: 13.207 (S_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: 86 Temperature: 1.200000 Total energy: -1364.675969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.675969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.208937 (E_RNA) where: Base-Base interactions energy: -1001.298 where: short stacking energy: -390.369 Base-Backbone interact. energy: -1.499 local terms energy: -372.411874 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -69.105 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -109.147 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1332.935450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.935450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.445107 (E_RNA) where: Base-Base interactions energy: -948.079 where: short stacking energy: -396.262 Base-Backbone interact. energy: 6.189 local terms energy: -410.554320 where: bonds (distance) C4'-P energy: -87.073 bonds (distance) P-C4' energy: -74.324 flat angles C4'-P-C4' energy: -88.279 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -117.231 Dist. restrs. and SS energy: 19.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1262.148809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.148809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.642566 (E_RNA) where: Base-Base interactions energy: -947.510 where: short stacking energy: -387.865 Base-Backbone interact. energy: -0.306 local terms energy: -335.826248 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -82.083 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: 21.494 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1200.850635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.850635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.995718 (E_RNA) where: Base-Base interactions energy: -876.616 where: short stacking energy: -340.686 Base-Backbone interact. energy: -2.347 local terms energy: -335.032611 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -79.653 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -82.471 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1624.911718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.911718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.840998 (E_RNA) where: Base-Base interactions energy: -1163.421 where: short stacking energy: -463.661 Base-Backbone interact. energy: -1.145 local terms energy: -466.275508 where: bonds (distance) C4'-P energy: -80.250 bonds (distance) P-C4' energy: -96.625 flat angles C4'-P-C4' energy: -97.743 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -131.607 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1593.910017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.910017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.393480 (E_RNA) where: Base-Base interactions energy: -1159.808 where: short stacking energy: -458.539 Base-Backbone interact. energy: 0.766 local terms energy: -444.351272 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -91.681 flat angles C4'-P-C4' energy: -84.227 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -129.393 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1532.720524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.720524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.896938 (E_RNA) where: Base-Base interactions energy: -1121.413 where: short stacking energy: -466.197 Base-Backbone interact. energy: 0.721 local terms energy: -420.204995 where: bonds (distance) C4'-P energy: -88.120 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -89.078 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -123.044 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1519.255127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.255127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.580856 (E_RNA) where: Base-Base interactions energy: -1086.564 where: short stacking energy: -433.988 Base-Backbone interact. energy: -0.768 local terms energy: -440.249703 where: bonds (distance) C4'-P energy: -80.474 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -68.268 tors. eta vs tors. theta energy: -129.692 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1456.117059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.117059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.133518 (E_RNA) where: Base-Base interactions energy: -1045.119 where: short stacking energy: -426.046 Base-Backbone interact. energy: -2.364 local terms energy: -417.649993 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -92.299 flat angles P-C4'-P energy: -65.350 tors. eta vs tors. theta energy: -116.507 Dist. restrs. and SS energy: 9.016 (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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1443.106315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.106315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.363109 (E_RNA) where: Base-Base interactions energy: -1049.622 where: short stacking energy: -443.933 Base-Backbone interact. energy: -3.120 local terms energy: -406.620216 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -72.215 flat angles C4'-P-C4' energy: -90.009 flat angles P-C4'-P energy: -57.558 tors. eta vs tors. theta energy: -120.556 Dist. restrs. and SS energy: 16.257 (S_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: 87 Temperature: 1.200000 Total energy: -1373.618744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.618744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.406545 (E_RNA) where: Base-Base interactions energy: -1000.368 where: short stacking energy: -407.946 Base-Backbone interact. energy: -0.973 local terms energy: -388.065479 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -86.681 flat angles P-C4'-P energy: -60.971 tors. eta vs tors. theta energy: -117.884 Dist. restrs. and SS energy: 15.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1331.436501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.436501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.419489 (E_RNA) where: Base-Base interactions energy: -959.029 where: short stacking energy: -383.461 Base-Backbone interact. energy: -0.302 local terms energy: -382.088546 where: bonds (distance) C4'-P energy: -82.148 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -105.099 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1251.166705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.166705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.876263 (E_RNA) where: Base-Base interactions energy: -917.205 where: short stacking energy: -377.160 Base-Backbone interact. energy: 3.769 local terms energy: -357.439678 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -73.421 flat angles C4'-P-C4' energy: -84.454 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -88.020 Dist. restrs. and SS energy: 19.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1191.677894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.677894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.351807 (E_RNA) where: Base-Base interactions energy: -855.515 where: short stacking energy: -327.224 Base-Backbone interact. energy: -2.007 local terms energy: -347.829023 where: bonds (distance) C4'-P energy: -74.942 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 13.674 (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: 88 Temperature: 0.900000 Total energy: -1603.876856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.876856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.674554 (E_RNA) where: Base-Base interactions energy: -1156.448 where: short stacking energy: -452.724 Base-Backbone interact. energy: -1.912 local terms energy: -453.315099 where: bonds (distance) C4'-P energy: -85.678 bonds (distance) P-C4' energy: -82.410 flat angles C4'-P-C4' energy: -99.678 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -121.160 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1617.840628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.840628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.259710 (E_RNA) where: Base-Base interactions energy: -1160.214 where: short stacking energy: -475.037 Base-Backbone interact. energy: 0.298 local terms energy: -465.343815 where: bonds (distance) C4'-P energy: -76.444 bonds (distance) P-C4' energy: -82.091 flat angles C4'-P-C4' energy: -104.246 flat angles P-C4'-P energy: -73.728 tors. eta vs tors. theta energy: -128.835 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1552.245399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.245399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.484705 (E_RNA) where: Base-Base interactions energy: -1126.375 where: short stacking energy: -450.427 Base-Backbone interact. energy: 1.152 local terms energy: -432.261730 where: bonds (distance) C4'-P energy: -80.805 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -98.943 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -126.500 Dist. restrs. and SS energy: 5.239 (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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1519.243319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.243319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.979956 (E_RNA) where: Base-Base interactions energy: -1100.348 where: short stacking energy: -437.655 Base-Backbone interact. energy: -1.302 local terms energy: -423.329211 where: bonds (distance) C4'-P energy: -82.048 bonds (distance) P-C4' energy: -87.887 flat angles C4'-P-C4' energy: -91.951 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -113.010 Dist. restrs. and SS energy: 5.737 (S_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: 88 Temperature: 1.100000 Total energy: -1460.935843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.935843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.146699 (E_RNA) where: Base-Base interactions energy: -1061.513 where: short stacking energy: -421.556 Base-Backbone interact. energy: -0.421 local terms energy: -410.212705 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -82.143 flat angles P-C4'-P energy: -62.167 tors. eta vs tors. theta energy: -122.227 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1406.307713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.307713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.488352 (E_RNA) where: Base-Base interactions energy: -1017.055 where: short stacking energy: -423.719 Base-Backbone interact. energy: 0.153 local terms energy: -403.586396 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -84.245 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -119.291 Dist. restrs. and SS energy: 14.181 (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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1378.992313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.992313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.867237 (E_RNA) where: Base-Base interactions energy: -1005.879 where: short stacking energy: -400.585 Base-Backbone interact. energy: -1.053 local terms energy: -382.934953 where: bonds (distance) C4'-P energy: -68.537 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -86.977 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -101.320 Dist. restrs. and SS energy: 10.875 (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: 88 Temperature: 1.250000 Total energy: -1347.460935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.460935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.836903 (E_RNA) where: Base-Base interactions energy: -997.633 where: short stacking energy: -398.765 Base-Backbone interact. energy: 0.060 local terms energy: -362.263866 where: bonds (distance) C4'-P energy: -68.616 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -105.418 Dist. restrs. and SS energy: 12.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1188.880728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.880728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.165128 (E_RNA) where: Base-Base interactions energy: -881.071 where: short stacking energy: -341.269 Base-Backbone interact. energy: 1.577 local terms energy: -327.671877 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -75.330 flat angles C4'-P-C4' energy: -76.328 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -86.128 Dist. restrs. and SS energy: 18.284 (S_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: 88 Temperature: 1.350000 Total energy: -1206.808458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.808458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.037556 (E_RNA) where: Base-Base interactions energy: -891.030 where: short stacking energy: -353.588 Base-Backbone interact. energy: -1.850 local terms energy: -330.158061 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -93.301 Dist. restrs. and SS energy: 16.229 (S_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: 89 Temperature: 0.900000 Total energy: -1605.298293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.298293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.316692 (E_RNA) where: Base-Base interactions energy: -1146.212 where: short stacking energy: -463.552 Base-Backbone interact. energy: 0.315 local terms energy: -468.420090 where: bonds (distance) C4'-P energy: -86.018 bonds (distance) P-C4' energy: -90.331 flat angles C4'-P-C4' energy: -99.688 flat angles P-C4'-P energy: -68.214 tors. eta vs tors. theta energy: -124.169 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1595.960739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.960739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.611326 (E_RNA) where: Base-Base interactions energy: -1135.328 where: short stacking energy: -457.530 Base-Backbone interact. energy: -0.388 local terms energy: -464.895350 where: bonds (distance) C4'-P energy: -78.910 bonds (distance) P-C4' energy: -91.074 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -75.387 tors. eta vs tors. theta energy: -127.595 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1540.445224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.445224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.242570 (E_RNA) where: Base-Base interactions energy: -1099.534 where: short stacking energy: -458.167 Base-Backbone interact. energy: -1.538 local terms energy: -445.170253 where: bonds (distance) C4'-P energy: -83.080 bonds (distance) P-C4' energy: -75.558 flat angles C4'-P-C4' energy: -93.104 flat angles P-C4'-P energy: -63.688 tors. eta vs tors. theta energy: -129.740 Dist. restrs. and SS energy: 5.797 (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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1505.002085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.002085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.626405 (E_RNA) where: Base-Base interactions energy: -1079.906 where: short stacking energy: -438.374 Base-Backbone interact. energy: 0.185 local terms energy: -440.905232 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -83.797 flat angles C4'-P-C4' energy: -92.380 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -129.373 Dist. restrs. and SS energy: 15.624 (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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1436.452481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.452481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.695192 (E_RNA) where: Base-Base interactions energy: -1040.067 where: short stacking energy: -411.718 Base-Backbone interact. energy: -3.998 local terms energy: -408.630583 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -74.658 flat angles C4'-P-C4' energy: -90.053 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -115.479 Dist. restrs. and SS energy: 16.243 (S_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: 89 Temperature: 1.150000 Total energy: -1390.110574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.110574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.435351 (E_RNA) where: Base-Base interactions energy: -1023.858 where: short stacking energy: -394.307 Base-Backbone interact. energy: -1.762 local terms energy: -372.815867 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -81.759 flat angles P-C4'-P energy: -62.997 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1368.223096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.223096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.266965 (E_RNA) where: Base-Base interactions energy: -999.296 where: short stacking energy: -401.432 Base-Backbone interact. energy: 1.784 local terms energy: -387.755455 where: bonds (distance) C4'-P energy: -76.969 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -87.670 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -115.468 Dist. restrs. and SS energy: 17.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1318.552408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.552408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.550435 (E_RNA) where: Base-Base interactions energy: -939.293 where: short stacking energy: -376.723 Base-Backbone interact. energy: -0.924 local terms energy: -397.333076 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -96.513 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -100.466 Dist. restrs. and SS energy: 18.998 (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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1237.315538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.315538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.709582 (E_RNA) where: Base-Base interactions energy: -922.116 where: short stacking energy: -347.450 Base-Backbone interact. energy: 2.881 local terms energy: -324.474995 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -71.221 flat angles C4'-P-C4' energy: -77.372 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -84.822 Dist. restrs. and SS energy: 6.394 (S_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: 89 Temperature: 1.350000 Total energy: -1187.427158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.684393 (E_RNA) where: Base-Base interactions energy: -869.058 where: short stacking energy: -337.032 Base-Backbone interact. energy: 4.758 local terms energy: -338.384477 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: 15.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1617.195271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.195271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.638845 (E_RNA) where: Base-Base interactions energy: -1184.027 where: short stacking energy: -487.203 Base-Backbone interact. energy: -0.397 local terms energy: -438.214632 where: bonds (distance) C4'-P energy: -81.292 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -89.177 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -130.426 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1565.096375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.096375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.517576 (E_RNA) where: Base-Base interactions energy: -1143.838 where: short stacking energy: -468.081 Base-Backbone interact. energy: 1.168 local terms energy: -436.848111 where: bonds (distance) C4'-P energy: -92.269 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -90.718 flat angles P-C4'-P energy: -66.115 tors. eta vs tors. theta energy: -122.950 Dist. restrs. and SS energy: 14.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1547.747690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.747690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.954749 (E_RNA) where: Base-Base interactions energy: -1107.476 where: short stacking energy: -447.814 Base-Backbone interact. energy: -0.434 local terms energy: -448.044693 where: bonds (distance) C4'-P energy: -83.248 bonds (distance) P-C4' energy: -84.645 flat angles C4'-P-C4' energy: -88.037 flat angles P-C4'-P energy: -67.757 tors. eta vs tors. theta energy: -124.358 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1505.260344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.260344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.604510 (E_RNA) where: Base-Base interactions energy: -1080.375 where: short stacking energy: -442.566 Base-Backbone interact. energy: 4.777 local terms energy: -435.007138 where: bonds (distance) C4'-P energy: -73.463 bonds (distance) P-C4' energy: -72.780 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -70.294 tors. eta vs tors. theta energy: -130.032 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1465.339313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.339313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.473858 (E_RNA) where: Base-Base interactions energy: -1054.567 where: short stacking energy: -417.994 Base-Backbone interact. energy: -1.983 local terms energy: -416.923899 where: bonds (distance) C4'-P energy: -74.126 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -96.864 flat angles P-C4'-P energy: -63.118 tors. eta vs tors. theta energy: -110.456 Dist. restrs. and SS energy: 8.135 (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: 90 Temperature: 1.150000 Total energy: -1397.242237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.242237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.072543 (E_RNA) where: Base-Base interactions energy: -1015.693 where: short stacking energy: -402.777 Base-Backbone interact. energy: -2.876 local terms energy: -394.503556 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -69.216 flat angles C4'-P-C4' energy: -94.987 flat angles P-C4'-P energy: -66.959 tors. eta vs tors. theta energy: -106.690 Dist. restrs. and SS energy: 15.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1374.046336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.046336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.191142 (E_RNA) where: Base-Base interactions energy: -1011.239 where: short stacking energy: -387.333 Base-Backbone interact. energy: 0.849 local terms energy: -378.801296 where: bonds (distance) C4'-P energy: -74.963 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -81.877 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -113.181 Dist. restrs. and SS energy: 15.145 (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: 90 Temperature: 1.250000 Total energy: -1342.351954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.351954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.275756 (E_RNA) where: Base-Base interactions energy: -971.502 where: short stacking energy: -380.450 Base-Backbone interact. energy: -1.602 local terms energy: -384.172478 where: bonds (distance) C4'-P energy: -72.766 bonds (distance) P-C4' energy: -73.909 flat angles C4'-P-C4' energy: -78.235 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -101.718 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1240.247161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.247161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.155160 (E_RNA) where: Base-Base interactions energy: -900.812 where: short stacking energy: -354.748 Base-Backbone interact. energy: -1.885 local terms energy: -347.458454 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -82.927 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -89.650 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1197.341956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.341956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.436458 (E_RNA) where: Base-Base interactions energy: -863.368 where: short stacking energy: -312.220 Base-Backbone interact. energy: 0.462 local terms energy: -348.530031 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -79.771 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 14.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1608.738437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.738437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.762726 (E_RNA) where: Base-Base interactions energy: -1148.377 where: short stacking energy: -471.950 Base-Backbone interact. energy: -1.735 local terms energy: -464.650461 where: bonds (distance) C4'-P energy: -82.168 bonds (distance) P-C4' energy: -88.723 flat angles C4'-P-C4' energy: -99.112 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -130.451 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1588.052472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.052472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.838004 (E_RNA) where: Base-Base interactions energy: -1149.897 where: short stacking energy: -476.865 Base-Backbone interact. energy: -2.580 local terms energy: -448.360964 where: bonds (distance) C4'-P energy: -84.060 bonds (distance) P-C4' energy: -80.226 flat angles C4'-P-C4' energy: -91.012 flat angles P-C4'-P energy: -56.798 tors. eta vs tors. theta energy: -136.264 Dist. restrs. and SS energy: 12.786 (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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1556.274856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.274856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.415619 (E_RNA) where: Base-Base interactions energy: -1113.192 where: short stacking energy: -453.239 Base-Backbone interact. energy: -1.002 local terms energy: -448.222112 where: bonds (distance) C4'-P energy: -75.775 bonds (distance) P-C4' energy: -89.506 flat angles C4'-P-C4' energy: -91.295 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -129.415 Dist. restrs. and SS energy: 6.141 (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: 91 Temperature: 1.050000 Total energy: -1520.539691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.539691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.587291 (E_RNA) where: Base-Base interactions energy: -1089.718 where: short stacking energy: -439.092 Base-Backbone interact. energy: 0.900 local terms energy: -437.769187 where: bonds (distance) C4'-P energy: -76.442 bonds (distance) P-C4' energy: -83.136 flat angles C4'-P-C4' energy: -98.991 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -119.563 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1495.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.532728 (E_RNA) where: Base-Base interactions energy: -1074.448 where: short stacking energy: -431.804 Base-Backbone interact. energy: 0.731 local terms energy: -428.816106 where: bonds (distance) C4'-P energy: -73.211 bonds (distance) P-C4' energy: -78.973 flat angles C4'-P-C4' energy: -89.113 flat angles P-C4'-P energy: -63.160 tors. eta vs tors. theta energy: -124.360 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1441.676118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.676118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.462380 (E_RNA) where: Base-Base interactions energy: -1040.308 where: short stacking energy: -408.275 Base-Backbone interact. energy: 0.915 local terms energy: -412.069741 where: bonds (distance) C4'-P energy: -83.969 bonds (distance) P-C4' energy: -78.274 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -113.460 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1364.093111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.093111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.413529 (E_RNA) where: Base-Base interactions energy: -971.977 where: short stacking energy: -377.691 Base-Backbone interact. energy: -2.933 local terms energy: -399.503896 where: bonds (distance) C4'-P energy: -83.031 bonds (distance) P-C4' energy: -70.911 flat angles C4'-P-C4' energy: -91.049 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -110.195 Dist. restrs. and SS energy: 10.320 (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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1344.634154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.634154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.447352 (E_RNA) where: Base-Base interactions energy: -968.625 where: short stacking energy: -407.191 Base-Backbone interact. energy: 0.700 local terms energy: -395.522121 where: bonds (distance) C4'-P energy: -65.813 bonds (distance) P-C4' energy: -81.162 flat angles C4'-P-C4' energy: -83.702 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -111.506 Dist. restrs. and SS energy: 18.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1243.396312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.396312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.216714 (E_RNA) where: Base-Base interactions energy: -918.566 where: short stacking energy: -360.691 Base-Backbone interact. energy: 1.358 local terms energy: -348.008653 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -94.888 Dist. restrs. and SS energy: 21.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1231.604997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.604997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.591136 (E_RNA) where: Base-Base interactions energy: -909.876 where: short stacking energy: -357.502 Base-Backbone interact. energy: -1.255 local terms energy: -331.460742 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -75.526 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -83.974 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1610.990406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.990406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.218569 (E_RNA) where: Base-Base interactions energy: -1151.913 where: short stacking energy: -455.671 Base-Backbone interact. energy: -5.532 local terms energy: -466.773553 where: bonds (distance) C4'-P energy: -89.094 bonds (distance) P-C4' energy: -86.601 flat angles C4'-P-C4' energy: -93.466 flat angles P-C4'-P energy: -65.728 tors. eta vs tors. theta energy: -131.885 Dist. restrs. and SS energy: 13.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1594.674751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.674751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.368602 (E_RNA) where: Base-Base interactions energy: -1163.054 where: short stacking energy: -458.860 Base-Backbone interact. energy: -1.169 local terms energy: -435.145704 where: bonds (distance) C4'-P energy: -66.273 bonds (distance) P-C4' energy: -75.251 flat angles C4'-P-C4' energy: -105.083 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -132.361 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1526.597517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.597517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.311845 (E_RNA) where: Base-Base interactions energy: -1096.777 where: short stacking energy: -444.731 Base-Backbone interact. energy: -1.038 local terms energy: -438.497014 where: bonds (distance) C4'-P energy: -87.467 bonds (distance) P-C4' energy: -71.166 flat angles C4'-P-C4' energy: -99.715 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -117.956 Dist. restrs. and SS energy: 9.714 (S_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: 92 Temperature: 1.050000 Total energy: -1520.574847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.994642 (E_RNA) where: Base-Base interactions energy: -1096.702 where: short stacking energy: -438.640 Base-Backbone interact. energy: 0.302 local terms energy: -428.595145 where: bonds (distance) C4'-P energy: -75.442 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -65.603 tors. eta vs tors. theta energy: -126.790 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1478.702486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.702486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.684139 (E_RNA) where: Base-Base interactions energy: -1094.182 where: short stacking energy: -433.807 Base-Backbone interact. energy: -0.332 local terms energy: -391.169980 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -67.667 tors. eta vs tors. theta energy: -112.726 Dist. restrs. and SS energy: 6.982 (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: 92 Temperature: 1.150000 Total energy: -1422.465288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.465288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.873676 (E_RNA) where: Base-Base interactions energy: -1016.433 where: short stacking energy: -424.839 Base-Backbone interact. energy: -1.935 local terms energy: -416.505802 where: bonds (distance) C4'-P energy: -76.246 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -82.702 flat angles P-C4'-P energy: -66.843 tors. eta vs tors. theta energy: -121.168 Dist. restrs. and SS energy: 12.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1374.770542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.795883 (E_RNA) where: Base-Base interactions energy: -1001.322 where: short stacking energy: -388.402 Base-Backbone interact. energy: -1.343 local terms energy: -389.130795 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -85.538 flat angles C4'-P-C4' energy: -84.078 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -103.893 Dist. restrs. and SS energy: 17.025 (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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1331.028665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.028665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.294081 (E_RNA) where: Base-Base interactions energy: -977.023 where: short stacking energy: -391.731 Base-Backbone interact. energy: 3.376 local terms energy: -362.646941 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -84.112 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -107.658 Dist. restrs. and SS energy: 5.265 (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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1262.713403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.713403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.230237 (E_RNA) where: Base-Base interactions energy: -921.146 where: short stacking energy: -364.077 Base-Backbone interact. energy: -1.827 local terms energy: -359.257076 where: bonds (distance) C4'-P energy: -63.765 bonds (distance) P-C4' energy: -71.595 flat angles C4'-P-C4' energy: -79.218 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -93.497 Dist. restrs. and SS energy: 19.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1195.000355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.000355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.990854 (E_RNA) where: Base-Base interactions energy: -861.362 where: short stacking energy: -334.990 Base-Backbone interact. energy: -1.301 local terms energy: -352.328509 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -59.464 tors. eta vs tors. theta energy: -98.738 Dist. restrs. and SS energy: 19.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1614.598507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.598507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.519395 (E_RNA) where: Base-Base interactions energy: -1165.564 where: short stacking energy: -492.145 Base-Backbone interact. energy: -3.245 local terms energy: -457.710537 where: bonds (distance) C4'-P energy: -82.152 bonds (distance) P-C4' energy: -84.324 flat angles C4'-P-C4' energy: -94.789 flat angles P-C4'-P energy: -62.619 tors. eta vs tors. theta energy: -133.827 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1577.648048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.648048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.802087 (E_RNA) where: Base-Base interactions energy: -1126.267 where: short stacking energy: -452.329 Base-Backbone interact. energy: -0.480 local terms energy: -455.055163 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -92.201 flat angles C4'-P-C4' energy: -88.833 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -121.858 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1511.142213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.142213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.877901 (E_RNA) where: Base-Base interactions energy: -1076.186 where: short stacking energy: -432.194 Base-Backbone interact. energy: -3.036 local terms energy: -442.656548 where: bonds (distance) C4'-P energy: -97.839 bonds (distance) P-C4' energy: -75.329 flat angles C4'-P-C4' energy: -93.432 flat angles P-C4'-P energy: -63.550 tors. eta vs tors. theta energy: -112.506 Dist. restrs. and SS energy: 10.736 (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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1543.109910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.109910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.719814 (E_RNA) where: Base-Base interactions energy: -1117.404 where: short stacking energy: -440.362 Base-Backbone interact. energy: -0.284 local terms energy: -432.031495 where: bonds (distance) C4'-P energy: -83.027 bonds (distance) P-C4' energy: -74.926 flat angles C4'-P-C4' energy: -88.365 flat angles P-C4'-P energy: -60.366 tors. eta vs tors. theta energy: -125.348 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1498.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.608593 (E_RNA) where: Base-Base interactions energy: -1082.866 where: short stacking energy: -430.938 Base-Backbone interact. energy: -0.999 local terms energy: -421.744139 where: bonds (distance) C4'-P energy: -79.368 bonds (distance) P-C4' energy: -78.291 flat angles C4'-P-C4' energy: -92.009 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -122.479 Dist. restrs. and SS energy: 6.847 (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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1396.524087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.524087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.936924 (E_RNA) where: Base-Base interactions energy: -1009.813 where: short stacking energy: -417.213 Base-Backbone interact. energy: 0.276 local terms energy: -397.400621 where: bonds (distance) C4'-P energy: -68.892 bonds (distance) P-C4' energy: -80.284 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -111.439 Dist. restrs. and SS energy: 10.413 (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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1379.419856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.419856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.003959 (E_RNA) where: Base-Base interactions energy: -1018.059 where: short stacking energy: -403.017 Base-Backbone interact. energy: -0.439 local terms energy: -373.506085 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -71.303 flat angles C4'-P-C4' energy: -76.577 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -118.770 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1316.309377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.309377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.652384 (E_RNA) where: Base-Base interactions energy: -944.808 where: short stacking energy: -362.920 Base-Backbone interact. energy: 2.135 local terms energy: -385.979882 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -86.561 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -102.355 Dist. restrs. and SS energy: 12.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1262.122054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.122054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.252778 (E_RNA) where: Base-Base interactions energy: -895.069 where: short stacking energy: -355.130 Base-Backbone interact. energy: -0.107 local terms energy: -387.077378 where: bonds (distance) C4'-P energy: -70.056 bonds (distance) P-C4' energy: -79.632 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -102.274 Dist. restrs. and SS energy: 20.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1228.850260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.850260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.367330 (E_RNA) where: Base-Base interactions energy: -922.263 where: short stacking energy: -362.408 Base-Backbone interact. energy: -1.298 local terms energy: -329.806533 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -81.320 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -88.670 Dist. restrs. and SS energy: 24.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1626.866705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.866705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.998757 (E_RNA) where: Base-Base interactions energy: -1171.275 where: short stacking energy: -494.398 Base-Backbone interact. energy: -2.154 local terms energy: -468.570654 where: bonds (distance) C4'-P energy: -85.670 bonds (distance) P-C4' energy: -86.567 flat angles C4'-P-C4' energy: -93.131 flat angles P-C4'-P energy: -70.425 tors. eta vs tors. theta energy: -132.777 Dist. restrs. and SS energy: 15.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1580.979985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.979985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.187300 (E_RNA) where: Base-Base interactions energy: -1135.450 where: short stacking energy: -445.415 Base-Backbone interact. energy: -2.061 local terms energy: -447.676232 where: bonds (distance) C4'-P energy: -75.113 bonds (distance) P-C4' energy: -78.684 flat angles C4'-P-C4' energy: -98.345 flat angles P-C4'-P energy: -70.875 tors. eta vs tors. theta energy: -124.660 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1556.441049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.441049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.036259 (E_RNA) where: Base-Base interactions energy: -1116.348 where: short stacking energy: -459.394 Base-Backbone interact. energy: -0.084 local terms energy: -454.603775 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -88.532 flat angles C4'-P-C4' energy: -93.152 flat angles P-C4'-P energy: -66.555 tors. eta vs tors. theta energy: -127.334 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1527.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.941543 (E_RNA) where: Base-Base interactions energy: -1086.423 where: short stacking energy: -441.460 Base-Backbone interact. energy: -3.504 local terms energy: -445.014758 where: bonds (distance) C4'-P energy: -87.188 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -69.243 tors. eta vs tors. theta energy: -123.186 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1478.906987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.906987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.488067 (E_RNA) where: Base-Base interactions energy: -1079.297 where: short stacking energy: -429.322 Base-Backbone interact. energy: 6.251 local terms energy: -412.441733 where: bonds (distance) C4'-P energy: -75.581 bonds (distance) P-C4' energy: -79.037 flat angles C4'-P-C4' energy: -94.121 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -114.961 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1436.902237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.902237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.638388 (E_RNA) where: Base-Base interactions energy: -1049.410 where: short stacking energy: -428.244 Base-Backbone interact. energy: 3.972 local terms energy: -398.199909 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -87.508 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -126.122 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1388.063247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.063247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.009629 (E_RNA) where: Base-Base interactions energy: -1002.446 where: short stacking energy: -398.544 Base-Backbone interact. energy: -0.129 local terms energy: -396.434903 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -59.933 tors. eta vs tors. theta energy: -108.301 Dist. restrs. and SS energy: 10.946 (S_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: 94 Temperature: 1.250000 Total energy: -1326.192169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.192169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.352911 (E_RNA) where: Base-Base interactions energy: -963.553 where: short stacking energy: -386.354 Base-Backbone interact. energy: -2.751 local terms energy: -374.048372 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -109.078 Dist. restrs. and SS energy: 14.161 (S_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: 94 Temperature: 1.300000 Total energy: -1286.571171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.571171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.236505 (E_RNA) where: Base-Base interactions energy: -941.035 where: short stacking energy: -379.263 Base-Backbone interact. energy: -3.463 local terms energy: -359.737891 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -104.935 Dist. restrs. and SS energy: 17.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1259.849160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.849160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.839387 (E_RNA) where: Base-Base interactions energy: -922.344 where: short stacking energy: -372.771 Base-Backbone interact. energy: -1.967 local terms energy: -352.529016 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -101.760 Dist. restrs. and SS energy: 16.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1642.777265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.777265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.177699 (E_RNA) where: Base-Base interactions energy: -1191.716 where: short stacking energy: -485.569 Base-Backbone interact. energy: -1.615 local terms energy: -456.847201 where: bonds (distance) C4'-P energy: -79.442 bonds (distance) P-C4' energy: -84.965 flat angles C4'-P-C4' energy: -94.143 flat angles P-C4'-P energy: -70.282 tors. eta vs tors. theta energy: -128.015 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1596.614310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.614310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.753553 (E_RNA) where: Base-Base interactions energy: -1160.871 where: short stacking energy: -462.747 Base-Backbone interact. energy: 1.615 local terms energy: -442.497981 where: bonds (distance) C4'-P energy: -73.484 bonds (distance) P-C4' energy: -81.452 flat angles C4'-P-C4' energy: -100.373 flat angles P-C4'-P energy: -58.687 tors. eta vs tors. theta energy: -128.502 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1552.163452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.163452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.953350 (E_RNA) where: Base-Base interactions energy: -1119.838 where: short stacking energy: -460.831 Base-Backbone interact. energy: 1.350 local terms energy: -437.464630 where: bonds (distance) C4'-P energy: -75.700 bonds (distance) P-C4' energy: -74.091 flat angles C4'-P-C4' energy: -93.588 flat angles P-C4'-P energy: -61.124 tors. eta vs tors. theta energy: -132.960 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1519.645593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.645593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.630543 (E_RNA) where: Base-Base interactions energy: -1076.525 where: short stacking energy: -436.492 Base-Backbone interact. energy: -2.971 local terms energy: -449.134807 where: bonds (distance) C4'-P energy: -80.230 bonds (distance) P-C4' energy: -85.304 flat angles C4'-P-C4' energy: -91.755 flat angles P-C4'-P energy: -70.158 tors. eta vs tors. theta energy: -121.688 Dist. restrs. and SS energy: 8.985 (S_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: 95 Temperature: 1.100000 Total energy: -1490.360493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.360493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.494494 (E_RNA) where: Base-Base interactions energy: -1076.456 where: short stacking energy: -424.715 Base-Backbone interact. energy: -1.167 local terms energy: -420.870912 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -76.350 flat angles C4'-P-C4' energy: -93.040 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -115.949 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1398.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.204903 (E_RNA) where: Base-Base interactions energy: -1005.660 where: short stacking energy: -404.965 Base-Backbone interact. energy: -2.213 local terms energy: -397.332613 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -60.022 tors. eta vs tors. theta energy: -105.904 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1352.879937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.879937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.963782 (E_RNA) where: Base-Base interactions energy: -992.734 where: short stacking energy: -400.666 Base-Backbone interact. energy: 3.699 local terms energy: -374.928570 where: bonds (distance) C4'-P energy: -70.022 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -82.504 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -105.698 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1313.195498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.195498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.279758 (E_RNA) where: Base-Base interactions energy: -948.278 where: short stacking energy: -371.999 Base-Backbone interact. energy: -1.102 local terms energy: -378.899934 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -91.136 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -103.773 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1311.273867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.273867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.013042 (E_RNA) where: Base-Base interactions energy: -960.427 where: short stacking energy: -380.004 Base-Backbone interact. energy: -1.322 local terms energy: -370.264675 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -81.983 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -111.214 Dist. restrs. and SS energy: 20.739 (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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1223.992853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.992853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.815887 (E_RNA) where: Base-Base interactions energy: -917.517 where: short stacking energy: -371.644 Base-Backbone interact. energy: 2.099 local terms energy: -333.397958 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -73.582 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -95.219 Dist. restrs. and SS energy: 24.823 (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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1628.121345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.121345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.124572 (E_RNA) where: Base-Base interactions energy: -1172.536 where: short stacking energy: -462.368 Base-Backbone interact. energy: -4.023 local terms energy: -460.565016 where: bonds (distance) C4'-P energy: -85.153 bonds (distance) P-C4' energy: -88.085 flat angles C4'-P-C4' energy: -100.376 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -127.457 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1599.234476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.234476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.330834 (E_RNA) where: Base-Base interactions energy: -1135.220 where: short stacking energy: -449.517 Base-Backbone interact. energy: -1.941 local terms energy: -465.169448 where: bonds (distance) C4'-P energy: -93.036 bonds (distance) P-C4' energy: -82.515 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -71.758 tors. eta vs tors. theta energy: -121.489 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1538.627743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.627743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.391883 (E_RNA) where: Base-Base interactions energy: -1115.316 where: short stacking energy: -437.852 Base-Backbone interact. energy: -0.371 local terms energy: -427.705143 where: bonds (distance) C4'-P energy: -86.030 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -96.345 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -118.955 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1520.964015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.964015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.861649 (E_RNA) where: Base-Base interactions energy: -1118.352 where: short stacking energy: -456.041 Base-Backbone interact. energy: -0.218 local terms energy: -413.292384 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -81.446 flat angles C4'-P-C4' energy: -87.631 flat angles P-C4'-P energy: -58.569 tors. eta vs tors. theta energy: -123.010 Dist. restrs. and SS energy: 10.898 (S_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: 96 Temperature: 1.100000 Total energy: -1397.615591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.615591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.243906 (E_RNA) where: Base-Base interactions energy: -980.410 where: short stacking energy: -395.851 Base-Backbone interact. energy: 1.110 local terms energy: -427.944765 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -89.198 flat angles C4'-P-C4' energy: -91.573 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -115.181 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1444.027311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.027311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.278214 (E_RNA) where: Base-Base interactions energy: -1058.983 where: short stacking energy: -417.345 Base-Backbone interact. energy: -0.216 local terms energy: -392.079331 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -91.450 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -116.722 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1345.729743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.729743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.505798 (E_RNA) where: Base-Base interactions energy: -976.179 where: short stacking energy: -387.103 Base-Backbone interact. energy: -5.872 local terms energy: -378.454964 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -87.628 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -100.169 Dist. restrs. and SS energy: 14.776 (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: 96 Temperature: 1.250000 Total energy: -1283.966036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.966036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.097309 (E_RNA) where: Base-Base interactions energy: -939.615 where: short stacking energy: -357.067 Base-Backbone interact. energy: 1.818 local terms energy: -355.300339 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -78.198 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -91.552 Dist. restrs. and SS energy: 9.131 (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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1303.156542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.156542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.063165 (E_RNA) where: Base-Base interactions energy: -951.905 where: short stacking energy: -379.436 Base-Backbone interact. energy: -1.967 local terms energy: -361.191444 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -69.573 flat angles C4'-P-C4' energy: -74.720 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -107.968 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1211.968505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.968505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.537983 (E_RNA) where: Base-Base interactions energy: -865.193 where: short stacking energy: -329.670 Base-Backbone interact. energy: -0.830 local terms energy: -363.514047 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -80.192 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -85.868 Dist. restrs. and SS energy: 17.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1639.328853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.328853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.909906 (E_RNA) where: Base-Base interactions energy: -1176.826 where: short stacking energy: -473.786 Base-Backbone interact. energy: 5.766 local terms energy: -476.849728 where: bonds (distance) C4'-P energy: -79.238 bonds (distance) P-C4' energy: -98.069 flat angles C4'-P-C4' energy: -95.442 flat angles P-C4'-P energy: -70.613 tors. eta vs tors. theta energy: -133.487 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1591.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.745119 (E_RNA) where: Base-Base interactions energy: -1149.084 where: short stacking energy: -460.768 Base-Backbone interact. energy: -0.835 local terms energy: -446.826554 where: bonds (distance) C4'-P energy: -74.458 bonds (distance) P-C4' energy: -84.598 flat angles C4'-P-C4' energy: -102.469 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -123.993 Dist. restrs. and SS energy: 5.162 (S_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: 97 Temperature: 1.000000 Total energy: -1547.522652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.522652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.793119 (E_RNA) where: Base-Base interactions energy: -1118.478 where: short stacking energy: -444.671 Base-Backbone interact. energy: -1.267 local terms energy: -433.047875 where: bonds (distance) C4'-P energy: -86.677 bonds (distance) P-C4' energy: -72.256 flat angles C4'-P-C4' energy: -87.100 flat angles P-C4'-P energy: -64.885 tors. eta vs tors. theta energy: -122.131 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1503.591049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.591049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.796538 (E_RNA) where: Base-Base interactions energy: -1088.057 where: short stacking energy: -426.825 Base-Backbone interact. energy: -4.376 local terms energy: -421.364215 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -96.759 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -127.697 Dist. restrs. and SS energy: 10.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1441.762104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.762104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.095762 (E_RNA) where: Base-Base interactions energy: -1055.595 where: short stacking energy: -436.243 Base-Backbone interact. energy: -0.412 local terms energy: -398.089446 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -110.983 Dist. restrs. and SS energy: 12.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1431.098104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.098104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.140456 (E_RNA) where: Base-Base interactions energy: -1020.933 where: short stacking energy: -421.259 Base-Backbone interact. energy: -1.948 local terms energy: -413.259244 where: bonds (distance) C4'-P energy: -75.156 bonds (distance) P-C4' energy: -79.026 flat angles C4'-P-C4' energy: -92.111 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -115.576 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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1307.059053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.059053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.952064 (E_RNA) where: Base-Base interactions energy: -936.657 where: short stacking energy: -397.360 Base-Backbone interact. energy: -0.509 local terms energy: -386.785673 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -78.292 flat angles C4'-P-C4' energy: -87.977 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -98.014 Dist. restrs. and SS energy: 16.893 (S_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: 97 Temperature: 1.250000 Total energy: -1287.389906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.389906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.442840 (E_RNA) where: Base-Base interactions energy: -938.949 where: short stacking energy: -370.814 Base-Backbone interact. energy: -0.242 local terms energy: -362.250931 where: bonds (distance) C4'-P energy: -70.117 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -79.434 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -105.649 Dist. restrs. and SS energy: 14.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1339.971392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.971392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.090854 (E_RNA) where: Base-Base interactions energy: -974.774 where: short stacking energy: -390.257 Base-Backbone interact. energy: 1.596 local terms energy: -383.912443 where: bonds (distance) C4'-P energy: -75.411 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -82.386 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -110.578 Dist. restrs. and SS energy: 17.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1233.047128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.047128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.136379 (E_RNA) where: Base-Base interactions energy: -953.104 where: short stacking energy: -365.173 Base-Backbone interact. energy: -1.940 local terms energy: -306.092172 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -76.655 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -89.455 Dist. restrs. and SS energy: 28.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1636.536582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.536582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.784348 (E_RNA) where: Base-Base interactions energy: -1177.887 where: short stacking energy: -476.093 Base-Backbone interact. energy: -0.954 local terms energy: -463.943249 where: bonds (distance) C4'-P energy: -78.535 bonds (distance) P-C4' energy: -82.174 flat angles C4'-P-C4' energy: -105.939 flat angles P-C4'-P energy: -66.849 tors. eta vs tors. theta energy: -130.447 Dist. restrs. and SS energy: 6.248 (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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1574.490033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.490033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.978197 (E_RNA) where: Base-Base interactions energy: -1142.746 where: short stacking energy: -458.102 Base-Backbone interact. energy: 1.935 local terms energy: -440.167460 where: bonds (distance) C4'-P energy: -81.784 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -100.021 flat angles P-C4'-P energy: -58.577 tors. eta vs tors. theta energy: -121.594 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1546.822269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.822269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.574648 (E_RNA) where: Base-Base interactions energy: -1123.616 where: short stacking energy: -454.765 Base-Backbone interact. energy: -2.105 local terms energy: -425.853850 where: bonds (distance) C4'-P energy: -73.535 bonds (distance) P-C4' energy: -76.264 flat angles C4'-P-C4' energy: -91.995 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -123.482 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1511.733970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.733970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.003582 (E_RNA) where: Base-Base interactions energy: -1098.247 where: short stacking energy: -446.825 Base-Backbone interact. energy: 0.961 local terms energy: -421.717042 where: bonds (distance) C4'-P energy: -80.468 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -90.666 flat angles P-C4'-P energy: -54.856 tors. eta vs tors. theta energy: -115.650 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: 98 Temperature: 1.100000 Total energy: -1470.883236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.883236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.295740 (E_RNA) where: Base-Base interactions energy: -1045.048 where: short stacking energy: -442.863 Base-Backbone interact. energy: -0.875 local terms energy: -435.372349 where: bonds (distance) C4'-P energy: -69.860 bonds (distance) P-C4' energy: -83.522 flat angles C4'-P-C4' energy: -96.521 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -126.584 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1401.803431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.803431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.585831 (E_RNA) where: Base-Base interactions energy: -1022.222 where: short stacking energy: -402.780 Base-Backbone interact. energy: -0.658 local terms energy: -391.706313 where: bonds (distance) C4'-P energy: -69.906 bonds (distance) P-C4' energy: -72.038 flat angles C4'-P-C4' energy: -81.922 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -106.302 Dist. restrs. and SS energy: 12.782 (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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1344.591056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.591056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.886893 (E_RNA) where: Base-Base interactions energy: -979.718 where: short stacking energy: -394.874 Base-Backbone interact. energy: 0.603 local terms energy: -380.772064 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -80.745 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: 15.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1282.986812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.986812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.220739 (E_RNA) where: Base-Base interactions energy: -955.469 where: short stacking energy: -378.873 Base-Backbone interact. energy: -1.735 local terms energy: -345.016393 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -101.962 Dist. restrs. and SS energy: 19.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1276.590397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.590397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.001492 (E_RNA) where: Base-Base interactions energy: -932.586 where: short stacking energy: -379.934 Base-Backbone interact. energy: -2.497 local terms energy: -363.918458 where: bonds (distance) C4'-P energy: -62.267 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -59.083 tors. eta vs tors. theta energy: -111.242 Dist. restrs. and SS energy: 22.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1243.353484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.353484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.734625 (E_RNA) where: Base-Base interactions energy: -907.811 where: short stacking energy: -350.070 Base-Backbone interact. energy: -0.120 local terms energy: -346.803482 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -89.742 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -91.999 Dist. restrs. and SS energy: 11.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1616.338847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.338847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.878519 (E_RNA) where: Base-Base interactions energy: -1161.021 where: short stacking energy: -463.893 Base-Backbone interact. energy: -0.177 local terms energy: -462.680379 where: bonds (distance) C4'-P energy: -75.921 bonds (distance) P-C4' energy: -84.152 flat angles C4'-P-C4' energy: -103.657 flat angles P-C4'-P energy: -70.070 tors. eta vs tors. theta energy: -128.882 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1563.890511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.890511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.760945 (E_RNA) where: Base-Base interactions energy: -1113.928 where: short stacking energy: -463.189 Base-Backbone interact. energy: -3.576 local terms energy: -452.257262 where: bonds (distance) C4'-P energy: -86.255 bonds (distance) P-C4' energy: -81.712 flat angles C4'-P-C4' energy: -92.060 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -128.226 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1535.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.288911 (E_RNA) where: Base-Base interactions energy: -1126.865 where: short stacking energy: -433.099 Base-Backbone interact. energy: -0.291 local terms energy: -417.132741 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -85.285 flat angles C4'-P-C4' energy: -90.191 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -114.180 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1480.972707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.972707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.696867 (E_RNA) where: Base-Base interactions energy: -1060.934 where: short stacking energy: -423.645 Base-Backbone interact. energy: -2.493 local terms energy: -430.269618 where: bonds (distance) C4'-P energy: -74.543 bonds (distance) P-C4' energy: -84.536 flat angles C4'-P-C4' energy: -90.243 flat angles P-C4'-P energy: -65.376 tors. eta vs tors. theta energy: -115.572 Dist. restrs. and SS energy: 12.724 (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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1475.768541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.768541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.152184 (E_RNA) where: Base-Base interactions energy: -1072.283 where: short stacking energy: -434.961 Base-Backbone interact. energy: 0.462 local terms energy: -409.332092 where: bonds (distance) C4'-P energy: -80.678 bonds (distance) P-C4' energy: -86.895 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -124.150 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1391.479665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.479665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.983962 (E_RNA) where: Base-Base interactions energy: -985.793 where: short stacking energy: -411.109 Base-Backbone interact. energy: 3.618 local terms energy: -418.808885 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -73.310 flat angles C4'-P-C4' energy: -88.066 flat angles P-C4'-P energy: -72.833 tors. eta vs tors. theta energy: -110.232 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1369.300208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.300208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.825671 (E_RNA) where: Base-Base interactions energy: -996.476 where: short stacking energy: -396.901 Base-Backbone interact. energy: 0.657 local terms energy: -390.006890 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -95.769 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -111.291 Dist. restrs. and SS energy: 16.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1347.262312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.262312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.698045 (E_RNA) where: Base-Base interactions energy: -968.431 where: short stacking energy: -408.117 Base-Backbone interact. energy: -2.538 local terms energy: -394.729072 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -76.087 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -108.652 Dist. restrs. and SS energy: 18.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1257.642838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.642838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.562909 (E_RNA) where: Base-Base interactions energy: -928.436 where: short stacking energy: -361.041 Base-Backbone interact. energy: 1.457 local terms energy: -347.584164 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -68.489 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -101.462 Dist. restrs. and SS energy: 16.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1277.637821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.637821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.205781 (E_RNA) where: Base-Base interactions energy: -941.659 where: short stacking energy: -382.688 Base-Backbone interact. energy: 2.722 local terms energy: -350.268473 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -73.397 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -105.124 Dist. restrs. and SS energy: 11.568 (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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1624.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.401381 (E_RNA) where: Base-Base interactions energy: -1162.947 where: short stacking energy: -461.884 Base-Backbone interact. energy: -2.533 local terms energy: -464.921670 where: bonds (distance) C4'-P energy: -81.825 bonds (distance) P-C4' energy: -90.874 flat angles C4'-P-C4' energy: -98.703 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -129.661 Dist. restrs. and SS energy: 5.458 (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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1564.979760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.979760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.017415 (E_RNA) where: Base-Base interactions energy: -1126.503 where: short stacking energy: -460.488 Base-Backbone interact. energy: 0.455 local terms energy: -446.969048 where: bonds (distance) C4'-P energy: -82.518 bonds (distance) P-C4' energy: -83.205 flat angles C4'-P-C4' energy: -99.506 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -125.751 Dist. restrs. and SS energy: 8.038 (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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1551.302433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.302433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.738106 (E_RNA) where: Base-Base interactions energy: -1093.866 where: short stacking energy: -443.608 Base-Backbone interact. energy: 1.317 local terms energy: -467.189291 where: bonds (distance) C4'-P energy: -85.702 bonds (distance) P-C4' energy: -85.327 flat angles C4'-P-C4' energy: -102.642 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -129.540 Dist. restrs. and SS energy: 8.436 (S_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: 100 Temperature: 1.050000 Total energy: -1515.143394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.143394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.171992 (E_RNA) where: Base-Base interactions energy: -1083.304 where: short stacking energy: -445.406 Base-Backbone interact. energy: -1.647 local terms energy: -445.221543 where: bonds (distance) C4'-P energy: -81.304 bonds (distance) P-C4' energy: -86.921 flat angles C4'-P-C4' energy: -96.756 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -123.252 Dist. restrs. and SS energy: 15.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1480.138364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.138364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.735445 (E_RNA) where: Base-Base interactions energy: -1075.854 where: short stacking energy: -429.625 Base-Backbone interact. energy: -0.932 local terms energy: -408.949660 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -81.984 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -115.650 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1412.833732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.833732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.265309 (E_RNA) where: Base-Base interactions energy: -1025.540 where: short stacking energy: -422.054 Base-Backbone interact. energy: 0.088 local terms energy: -400.813463 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -79.070 flat angles C4'-P-C4' energy: -82.255 flat angles P-C4'-P energy: -59.302 tors. eta vs tors. theta energy: -116.988 Dist. restrs. and SS energy: 13.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1379.864299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.864299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.405043 (E_RNA) where: Base-Base interactions energy: -992.211 where: short stacking energy: -401.698 Base-Backbone interact. energy: -0.179 local terms energy: -394.015322 where: bonds (distance) C4'-P energy: -71.448 bonds (distance) P-C4' energy: -71.161 flat angles C4'-P-C4' energy: -86.480 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -103.960 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1308.785324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.785324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.751197 (E_RNA) where: Base-Base interactions energy: -931.249 where: short stacking energy: -380.150 Base-Backbone interact. energy: -2.702 local terms energy: -392.800523 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -90.040 flat angles P-C4'-P energy: -63.520 tors. eta vs tors. theta energy: -105.363 Dist. restrs. and SS energy: 17.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1320.606114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.606114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.686717 (E_RNA) where: Base-Base interactions energy: -954.008 where: short stacking energy: -384.284 Base-Backbone interact. energy: 0.622 local terms energy: -384.299785 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -75.968 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -116.993 Dist. restrs. and SS energy: 17.081 (S_DIST_RNA) chem. 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: -1287.004550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.004550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.399986 (E_RNA) where: Base-Base interactions energy: -939.215 where: short stacking energy: -390.182 Base-Backbone interact. energy: 8.838 local terms energy: -382.023778 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -81.361 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -105.784 Dist. restrs. and SS energy: 25.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1632.816649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.816649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.275115 (E_RNA) where: Base-Base interactions energy: -1175.187 where: short stacking energy: -483.204 Base-Backbone interact. energy: -1.107 local terms energy: -461.981289 where: bonds (distance) C4'-P energy: -84.123 bonds (distance) P-C4' energy: -89.081 flat angles C4'-P-C4' energy: -98.481 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -124.653 Dist. restrs. and SS energy: 5.458 (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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1579.877581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.877581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.798017 (E_RNA) where: Base-Base interactions energy: -1140.107 where: short stacking energy: -466.408 Base-Backbone interact. energy: 2.199 local terms energy: -449.889656 where: bonds (distance) C4'-P energy: -74.207 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -100.168 flat angles P-C4'-P energy: -63.994 tors. eta vs tors. theta energy: -131.894 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1548.579859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.579859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.595455 (E_RNA) where: Base-Base interactions energy: -1130.659 where: short stacking energy: -462.516 Base-Backbone interact. energy: 0.991 local terms energy: -429.927402 where: bonds (distance) C4'-P energy: -75.526 bonds (distance) P-C4' energy: -75.831 flat angles C4'-P-C4' energy: -94.545 flat angles P-C4'-P energy: -59.513 tors. eta vs tors. theta energy: -124.513 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1509.829362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.829362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.126268 (E_RNA) where: Base-Base interactions energy: -1085.194 where: short stacking energy: -433.386 Base-Backbone interact. energy: 4.936 local terms energy: -433.867838 where: bonds (distance) C4'-P energy: -71.351 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -98.910 flat angles P-C4'-P energy: -60.723 tors. eta vs tors. theta energy: -124.454 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1486.649344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.649344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.055214 (E_RNA) where: Base-Base interactions energy: -1080.385 where: short stacking energy: -443.012 Base-Backbone interact. energy: -1.563 local terms energy: -416.107717 where: bonds (distance) C4'-P energy: -72.989 bonds (distance) P-C4' energy: -73.796 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -120.044 Dist. restrs. and SS energy: 11.406 (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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1397.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.365870 (E_RNA) where: Base-Base interactions energy: -1010.352 where: short stacking energy: -395.564 Base-Backbone interact. energy: -1.720 local terms energy: -400.294023 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -93.702 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -103.037 Dist. restrs. and SS energy: 15.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1376.972354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.972354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.388385 (E_RNA) where: Base-Base interactions energy: -996.970 where: short stacking energy: -411.377 Base-Backbone interact. energy: -3.072 local terms energy: -395.346703 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -90.801 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -116.520 Dist. restrs. and SS energy: 18.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1332.235085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.235085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.625405 (E_RNA) where: Base-Base interactions energy: -951.831 where: short stacking energy: -382.636 Base-Backbone interact. energy: -1.797 local terms energy: -393.997095 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -71.765 flat angles C4'-P-C4' energy: -88.196 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -107.988 Dist. restrs. and SS energy: 15.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1268.681439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.681439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.087724 (E_RNA) where: Base-Base interactions energy: -905.466 where: short stacking energy: -360.680 Base-Backbone interact. energy: -3.487 local terms energy: -373.134379 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -75.514 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -95.804 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1274.884565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.884565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.121554 (E_RNA) where: Base-Base interactions energy: -948.546 where: short stacking energy: -386.692 Base-Backbone interact. energy: 3.851 local terms energy: -349.426328 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -80.708 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -108.166 Dist. restrs. and SS energy: 19.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1632.768523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.768523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.519482 (E_RNA) where: Base-Base interactions energy: -1168.413 where: short stacking energy: -458.969 Base-Backbone interact. energy: -1.536 local terms energy: -470.570573 where: bonds (distance) C4'-P energy: -85.264 bonds (distance) P-C4' energy: -91.577 flat angles C4'-P-C4' energy: -99.898 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -128.888 Dist. restrs. and SS energy: 7.751 (S_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: 102 Temperature: 0.950000 Total energy: -1581.655000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.655000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.872305 (E_RNA) where: Base-Base interactions energy: -1144.571 where: short stacking energy: -471.361 Base-Backbone interact. energy: -0.141 local terms energy: -453.160772 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -80.395 flat angles C4'-P-C4' energy: -93.012 flat angles P-C4'-P energy: -69.090 tors. eta vs tors. theta energy: -130.906 Dist. restrs. and SS energy: 16.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1535.613809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.809433 (E_RNA) where: Base-Base interactions energy: -1087.646 where: short stacking energy: -430.376 Base-Backbone interact. energy: -2.635 local terms energy: -455.528237 where: bonds (distance) C4'-P energy: -95.853 bonds (distance) P-C4' energy: -80.070 flat angles C4'-P-C4' energy: -92.624 flat angles P-C4'-P energy: -67.214 tors. eta vs tors. theta energy: -119.767 Dist. restrs. and SS energy: 10.196 (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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1507.889251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.889251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.093200 (E_RNA) where: Base-Base interactions energy: -1077.244 where: short stacking energy: -440.352 Base-Backbone interact. energy: -1.429 local terms energy: -444.419950 where: bonds (distance) C4'-P energy: -69.473 bonds (distance) P-C4' energy: -90.220 flat angles C4'-P-C4' energy: -100.104 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -124.581 Dist. restrs. and SS energy: 15.204 (S_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: -1472.820773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.820773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.293611 (E_RNA) where: Base-Base interactions energy: -1049.175 where: short stacking energy: -425.080 Base-Backbone interact. energy: -0.398 local terms energy: -434.720374 where: bonds (distance) C4'-P energy: -80.945 bonds (distance) P-C4' energy: -80.868 flat angles C4'-P-C4' energy: -88.272 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -122.610 Dist. restrs. and SS energy: 11.473 (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: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1418.381183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.381183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.472629 (E_RNA) where: Base-Base interactions energy: -1026.327 where: short stacking energy: -407.590 Base-Backbone interact. energy: 2.708 local terms energy: -400.853043 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -75.376 flat angles C4'-P-C4' energy: -89.262 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -108.958 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1358.857889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.857889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.672856 (E_RNA) where: Base-Base interactions energy: -1001.066 where: short stacking energy: -414.419 Base-Backbone interact. energy: -1.808 local terms energy: -370.798864 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -75.049 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -113.876 Dist. restrs. and SS energy: 14.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1347.811315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.811315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.626027 (E_RNA) where: Base-Base interactions energy: -979.811 where: short stacking energy: -383.989 Base-Backbone interact. energy: -2.016 local terms energy: -374.798439 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -77.500 flat angles C4'-P-C4' energy: -82.625 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -110.171 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1269.398917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.398917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.554925 (E_RNA) where: Base-Base interactions energy: -921.890 where: short stacking energy: -372.101 Base-Backbone interact. energy: 2.325 local terms energy: -370.989359 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -69.441 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -105.138 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1240.436544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.436544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.167010 (E_RNA) where: Base-Base interactions energy: -909.198 where: short stacking energy: -345.069 Base-Backbone interact. energy: -2.734 local terms energy: -349.234686 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -67.106 flat angles C4'-P-C4' energy: -81.957 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -89.225 Dist. restrs. and SS energy: 20.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1631.783799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.783799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.857146 (E_RNA) where: Base-Base interactions energy: -1182.100 where: short stacking energy: -460.166 Base-Backbone interact. energy: -2.008 local terms energy: -453.749056 where: bonds (distance) C4'-P energy: -79.268 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -100.278 flat angles P-C4'-P energy: -68.941 tors. eta vs tors. theta energy: -126.627 Dist. restrs. and SS energy: 6.073 (S_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: 103 Temperature: 0.950000 Total energy: -1562.371238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.291381 (E_RNA) where: Base-Base interactions energy: -1126.384 where: short stacking energy: -462.915 Base-Backbone interact. energy: -1.693 local terms energy: -446.214241 where: bonds (distance) C4'-P energy: -78.149 bonds (distance) P-C4' energy: -86.287 flat angles C4'-P-C4' energy: -92.619 flat angles P-C4'-P energy: -62.824 tors. eta vs tors. theta energy: -126.336 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1541.951797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.951797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.312408 (E_RNA) where: Base-Base interactions energy: -1094.367 where: short stacking energy: -425.355 Base-Backbone interact. energy: -2.038 local terms energy: -448.907818 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -83.402 flat angles C4'-P-C4' energy: -99.994 flat angles P-C4'-P energy: -59.002 tors. eta vs tors. theta energy: -128.443 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1503.860611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.860611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.126634 (E_RNA) where: Base-Base interactions energy: -1086.553 where: short stacking energy: -432.946 Base-Backbone interact. energy: -0.034 local terms energy: -430.538900 where: bonds (distance) C4'-P energy: -80.897 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -93.688 flat angles P-C4'-P energy: -60.698 tors. eta vs tors. theta energy: -117.955 Dist. restrs. and SS energy: 13.266 (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: 103 Temperature: 1.100000 Total energy: -1464.976128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.976128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.498879 (E_RNA) where: Base-Base interactions energy: -1072.223 where: short stacking energy: -441.690 Base-Backbone interact. energy: -0.106 local terms energy: -411.170784 where: bonds (distance) C4'-P energy: -67.005 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -66.823 tors. eta vs tors. theta energy: -121.703 Dist. restrs. and SS energy: 18.523 (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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1443.799283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.799283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.693642 (E_RNA) where: Base-Base interactions energy: -1044.066 where: short stacking energy: -413.452 Base-Backbone interact. energy: 0.232 local terms energy: -405.859595 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -81.085 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -115.273 Dist. restrs. and SS energy: 5.894 (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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1368.527723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.527723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.206626 (E_RNA) where: Base-Base interactions energy: -1023.991 where: short stacking energy: -402.599 Base-Backbone interact. energy: 5.931 local terms energy: -358.146269 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -117.121 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1281.987043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.987043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.434806 (E_RNA) where: Base-Base interactions energy: -920.478 where: short stacking energy: -358.131 Base-Backbone interact. energy: -1.083 local terms energy: -366.873186 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -92.764 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -91.499 Dist. restrs. and SS energy: 6.448 (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: 103 Temperature: 1.300000 Total energy: -1240.696280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.696280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.986490 (E_RNA) where: Base-Base interactions energy: -922.001 where: short stacking energy: -373.025 Base-Backbone interact. energy: -2.033 local terms energy: -342.951843 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -99.960 Dist. restrs. and SS energy: 26.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1176.488606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.488606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.606798 (E_RNA) where: Base-Base interactions energy: -862.845 where: short stacking energy: -339.901 Base-Backbone interact. energy: 1.014 local terms energy: -328.775107 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -93.855 Dist. restrs. and SS energy: 14.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1608.245394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.245394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.590785 (E_RNA) where: Base-Base interactions energy: -1162.702 where: short stacking energy: -475.287 Base-Backbone interact. energy: -1.729 local terms energy: -449.159800 where: bonds (distance) C4'-P energy: -84.253 bonds (distance) P-C4' energy: -77.008 flat angles C4'-P-C4' energy: -102.926 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -129.915 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1572.002781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.002781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.926343 (E_RNA) where: Base-Base interactions energy: -1130.322 where: short stacking energy: -477.361 Base-Backbone interact. energy: -2.985 local terms energy: -448.620115 where: bonds (distance) C4'-P energy: -86.220 bonds (distance) P-C4' energy: -78.705 flat angles C4'-P-C4' energy: -100.057 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -129.631 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1528.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.315429 (E_RNA) where: Base-Base interactions energy: -1105.108 where: short stacking energy: -442.210 Base-Backbone interact. energy: -1.078 local terms energy: -436.128822 where: bonds (distance) C4'-P energy: -76.304 bonds (distance) P-C4' energy: -80.239 flat angles C4'-P-C4' energy: -102.891 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -113.830 Dist. restrs. and SS energy: 14.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1513.083923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.083923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.645222 (E_RNA) where: Base-Base interactions energy: -1086.788 where: short stacking energy: -428.991 Base-Backbone interact. energy: -0.156 local terms energy: -431.700582 where: bonds (distance) C4'-P energy: -81.301 bonds (distance) P-C4' energy: -86.588 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -60.331 tors. eta vs tors. theta energy: -119.771 Dist. restrs. and SS energy: 5.561 (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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1479.653643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.653643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.932028 (E_RNA) where: Base-Base interactions energy: -1060.013 where: short stacking energy: -441.283 Base-Backbone interact. energy: -1.796 local terms energy: -423.123174 where: bonds (distance) C4'-P energy: -81.634 bonds (distance) P-C4' energy: -73.861 flat angles C4'-P-C4' energy: -91.857 flat angles P-C4'-P energy: -61.917 tors. eta vs tors. theta energy: -113.854 Dist. restrs. and SS energy: 5.278 (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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1444.124162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.124162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.326128 (E_RNA) where: Base-Base interactions energy: -1069.833 where: short stacking energy: -419.090 Base-Backbone interact. energy: 3.888 local terms energy: -388.381065 where: bonds (distance) C4'-P energy: -74.689 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -86.040 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -110.739 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1369.145596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.145596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.431047 (E_RNA) where: Base-Base interactions energy: -995.436 where: short stacking energy: -393.144 Base-Backbone interact. energy: 1.064 local terms energy: -387.059110 where: bonds (distance) C4'-P energy: -82.400 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -85.288 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -110.215 Dist. restrs. and SS energy: 12.285 (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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1271.089947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.089947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.367770 (E_RNA) where: Base-Base interactions energy: -916.688 where: short stacking energy: -363.528 Base-Backbone interact. energy: -1.689 local terms energy: -370.990417 where: bonds (distance) C4'-P energy: -78.657 bonds (distance) P-C4' energy: -61.876 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -86.084 Dist. restrs. and SS energy: 18.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1238.326675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.326675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.240824 (E_RNA) where: Base-Base interactions energy: -909.807 where: short stacking energy: -370.364 Base-Backbone interact. energy: 3.321 local terms energy: -352.754398 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -76.277 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -95.632 Dist. restrs. and SS energy: 20.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1227.983088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.983088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.406312 (E_RNA) where: Base-Base interactions energy: -900.502 where: short stacking energy: -363.707 Base-Backbone interact. energy: -2.312 local terms energy: -344.592202 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -80.219 flat angles P-C4'-P energy: -53.808 tors. eta vs tors. theta energy: -88.715 Dist. restrs. and SS energy: 19.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1607.468339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.468339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.292157 (E_RNA) where: Base-Base interactions energy: -1153.248 where: short stacking energy: -460.513 Base-Backbone interact. energy: -3.814 local terms energy: -456.230418 where: bonds (distance) C4'-P energy: -85.146 bonds (distance) P-C4' energy: -84.492 flat angles C4'-P-C4' energy: -93.313 flat angles P-C4'-P energy: -62.639 tors. eta vs tors. theta energy: -130.641 Dist. restrs. and SS energy: 5.824 (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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1584.102336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.102336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.294954 (E_RNA) where: Base-Base interactions energy: -1138.421 where: short stacking energy: -484.811 Base-Backbone interact. energy: -1.470 local terms energy: -460.404318 where: bonds (distance) C4'-P energy: -81.834 bonds (distance) P-C4' energy: -84.162 flat angles C4'-P-C4' energy: -101.534 flat angles P-C4'-P energy: -59.041 tors. eta vs tors. theta energy: -133.834 Dist. restrs. and SS energy: 16.193 (S_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: 105 Temperature: 1.000000 Total energy: -1524.013677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.013677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.754059 (E_RNA) where: Base-Base interactions energy: -1095.861 where: short stacking energy: -439.718 Base-Backbone interact. energy: -0.518 local terms energy: -442.375077 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -86.333 flat angles C4'-P-C4' energy: -96.718 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -120.259 Dist. restrs. and SS energy: 14.740 (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: 105 Temperature: 1.050000 Total energy: -1494.166188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.166188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.684459 (E_RNA) where: Base-Base interactions energy: -1098.357 where: short stacking energy: -429.453 Base-Backbone interact. energy: -2.473 local terms energy: -397.854586 where: bonds (distance) C4'-P energy: -72.299 bonds (distance) P-C4' energy: -73.009 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -116.544 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1486.971009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.971009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.390456 (E_RNA) where: Base-Base interactions energy: -1104.145 where: short stacking energy: -447.321 Base-Backbone interact. energy: 5.597 local terms energy: -393.843068 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -80.459 flat angles C4'-P-C4' energy: -81.880 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -117.213 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1461.333744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.333744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.770378 (E_RNA) where: Base-Base interactions energy: -1050.684 where: short stacking energy: -421.234 Base-Backbone interact. energy: 0.909 local terms energy: -415.995753 where: bonds (distance) C4'-P energy: -78.620 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -94.384 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -118.756 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1342.386030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.386030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.657914 (E_RNA) where: Base-Base interactions energy: -966.378 where: short stacking energy: -400.594 Base-Backbone interact. energy: 4.117 local terms energy: -390.396843 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -106.214 Dist. restrs. and SS energy: 10.272 (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: 105 Temperature: 1.250000 Total energy: -1330.556711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.556711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.041752 (E_RNA) where: Base-Base interactions energy: -981.589 where: short stacking energy: -397.843 Base-Backbone interact. energy: -1.264 local terms energy: -375.188622 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -109.661 Dist. restrs. and SS energy: 27.485 (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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1239.851342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.851342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.717354 (E_RNA) where: Base-Base interactions energy: -927.999 where: short stacking energy: -359.428 Base-Backbone interact. energy: -3.079 local terms energy: -316.639401 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -93.968 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1166.496440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.496440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.120483 (E_RNA) where: Base-Base interactions energy: -862.022 where: short stacking energy: -351.432 Base-Backbone interact. energy: -0.069 local terms energy: -324.029750 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: 19.624 (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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1618.527111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.527111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.632033 (E_RNA) where: Base-Base interactions energy: -1172.944 where: short stacking energy: -456.679 Base-Backbone interact. energy: -0.294 local terms energy: -451.394090 where: bonds (distance) C4'-P energy: -81.699 bonds (distance) P-C4' energy: -86.335 flat angles C4'-P-C4' energy: -100.010 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -126.084 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1570.148296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.148296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.929093 (E_RNA) where: Base-Base interactions energy: -1125.262 where: short stacking energy: -463.293 Base-Backbone interact. energy: 1.115 local terms energy: -462.782063 where: bonds (distance) C4'-P energy: -74.416 bonds (distance) P-C4' energy: -91.503 flat angles C4'-P-C4' energy: -99.448 flat angles P-C4'-P energy: -66.708 tors. eta vs tors. theta energy: -130.707 Dist. restrs. and SS energy: 16.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1524.601601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.601601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.833507 (E_RNA) where: Base-Base interactions energy: -1076.623 where: short stacking energy: -449.630 Base-Backbone interact. energy: -1.199 local terms energy: -459.012059 where: bonds (distance) C4'-P energy: -80.411 bonds (distance) P-C4' energy: -81.406 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -71.270 tors. eta vs tors. theta energy: -136.637 Dist. restrs. and SS energy: 12.232 (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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1511.179212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.179212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.067494 (E_RNA) where: Base-Base interactions energy: -1088.783 where: short stacking energy: -449.429 Base-Backbone interact. energy: 1.753 local terms energy: -430.037987 where: bonds (distance) C4'-P energy: -84.367 bonds (distance) P-C4' energy: -78.478 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -124.462 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1484.996366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.996366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.932374 (E_RNA) where: Base-Base interactions energy: -1074.098 where: short stacking energy: -421.907 Base-Backbone interact. energy: 5.373 local terms energy: -422.207644 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -79.920 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -124.912 Dist. restrs. and SS energy: 5.936 (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: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1429.709662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.709662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.636077 (E_RNA) where: Base-Base interactions energy: -1036.560 where: short stacking energy: -426.741 Base-Backbone interact. energy: 0.807 local terms energy: -400.883265 where: bonds (distance) C4'-P energy: -69.905 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -93.238 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -119.256 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1399.312565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.312565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.447901 (E_RNA) where: Base-Base interactions energy: -1039.481 where: short stacking energy: -408.507 Base-Backbone interact. energy: 3.188 local terms energy: -374.154361 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -75.533 flat angles C4'-P-C4' energy: -83.641 flat angles P-C4'-P energy: -53.989 tors. eta vs tors. theta energy: -111.673 Dist. restrs. and SS energy: 11.135 (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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1343.655651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.655651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.763996 (E_RNA) where: Base-Base interactions energy: -986.583 where: short stacking energy: -400.773 Base-Backbone interact. energy: -3.070 local terms energy: -375.110905 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -72.276 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -110.138 Dist. restrs. and SS energy: 21.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1259.028142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.028142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.481683 (E_RNA) where: Base-Base interactions energy: -905.962 where: short stacking energy: -367.795 Base-Backbone interact. energy: 2.496 local terms energy: -371.016367 where: bonds (distance) C4'-P energy: -70.569 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -102.033 Dist. restrs. and SS energy: 15.454 (S_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: 106 Temperature: 1.350000 Total energy: -1239.100914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.100914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.688473 (E_RNA) where: Base-Base interactions energy: -896.062 where: short stacking energy: -348.466 Base-Backbone interact. energy: -1.472 local terms energy: -355.153875 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -79.501 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -96.848 Dist. restrs. and SS energy: 13.588 (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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1617.273660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.273660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.980793 (E_RNA) where: Base-Base interactions energy: -1154.695 where: short stacking energy: -455.886 Base-Backbone interact. energy: -0.987 local terms energy: -467.298315 where: bonds (distance) C4'-P energy: -88.344 bonds (distance) P-C4' energy: -86.103 flat angles C4'-P-C4' energy: -102.272 flat angles P-C4'-P energy: -70.710 tors. eta vs tors. theta energy: -119.869 Dist. restrs. and SS energy: 5.707 (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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1584.227570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.227570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.634259 (E_RNA) where: Base-Base interactions energy: -1144.637 where: short stacking energy: -444.346 Base-Backbone interact. energy: -2.126 local terms energy: -451.871578 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -77.445 flat angles C4'-P-C4' energy: -99.124 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -129.545 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1513.518673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.518673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.098952 (E_RNA) where: Base-Base interactions energy: -1091.184 where: short stacking energy: -447.434 Base-Backbone interact. energy: -0.999 local terms energy: -429.916446 where: bonds (distance) C4'-P energy: -70.073 bonds (distance) P-C4' energy: -76.018 flat angles C4'-P-C4' energy: -90.541 flat angles P-C4'-P energy: -70.270 tors. eta vs tors. theta energy: -123.014 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1496.930597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.981359 (E_RNA) where: Base-Base interactions energy: -1082.815 where: short stacking energy: -428.290 Base-Backbone interact. energy: 0.857 local terms energy: -427.023792 where: bonds (distance) C4'-P energy: -79.702 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -94.428 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -120.378 Dist. restrs. and SS energy: 12.051 (S_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: 107 Temperature: 1.100000 Total energy: -1477.095953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.095953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.389052 (E_RNA) where: Base-Base interactions energy: -1060.886 where: short stacking energy: -444.371 Base-Backbone interact. energy: -1.112 local terms energy: -420.391084 where: bonds (distance) C4'-P energy: -77.116 bonds (distance) P-C4' energy: -75.300 flat angles C4'-P-C4' energy: -92.447 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -122.769 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1457.570418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.570418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.670894 (E_RNA) where: Base-Base interactions energy: -1045.797 where: short stacking energy: -430.960 Base-Backbone interact. energy: -0.045 local terms energy: -416.829739 where: bonds (distance) C4'-P energy: -71.453 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -91.804 flat angles P-C4'-P energy: -59.932 tors. eta vs tors. theta energy: -127.299 Dist. restrs. and SS energy: 5.100 (S_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: 107 Temperature: 1.200000 Total energy: -1378.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.475734 (E_RNA) where: Base-Base interactions energy: -1002.408 where: short stacking energy: -416.434 Base-Backbone interact. energy: -2.760 local terms energy: -391.307471 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -60.254 tors. eta vs tors. theta energy: -114.133 Dist. restrs. and SS energy: 17.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1286.684757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.684757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.128136 (E_RNA) where: Base-Base interactions energy: -934.662 where: short stacking energy: -384.649 Base-Backbone interact. energy: 0.532 local terms energy: -364.998180 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -93.496 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -103.777 Dist. restrs. and SS energy: 12.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1301.403824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.403824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.074588 (E_RNA) where: Base-Base interactions energy: -945.181 where: short stacking energy: -384.990 Base-Backbone interact. energy: -0.045 local terms energy: -377.849018 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -87.362 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -111.235 Dist. restrs. and SS energy: 21.671 (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: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1238.673401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.673401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.963586 (E_RNA) where: Base-Base interactions energy: -910.447 where: short stacking energy: -363.719 Base-Backbone interact. energy: -0.209 local terms energy: -346.307201 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -57.234 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 18.290 (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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1627.195432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.195432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.827463 (E_RNA) where: Base-Base interactions energy: -1191.061 where: short stacking energy: -470.439 Base-Backbone interact. energy: 0.787 local terms energy: -442.553694 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -80.161 flat angles C4'-P-C4' energy: -93.232 flat angles P-C4'-P energy: -66.811 tors. eta vs tors. theta energy: -130.726 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1570.382781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.382781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.177541 (E_RNA) where: Base-Base interactions energy: -1133.443 where: short stacking energy: -462.430 Base-Backbone interact. energy: -2.245 local terms energy: -448.490013 where: bonds (distance) C4'-P energy: -79.567 bonds (distance) P-C4' energy: -80.705 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -67.970 tors. eta vs tors. theta energy: -125.748 Dist. restrs. and SS energy: 13.795 (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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1546.373994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.373994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.842148 (E_RNA) where: Base-Base interactions energy: -1112.770 where: short stacking energy: -463.165 Base-Backbone interact. energy: 3.928 local terms energy: -450.999566 where: bonds (distance) C4'-P energy: -77.860 bonds (distance) P-C4' energy: -84.627 flat angles C4'-P-C4' energy: -96.239 flat angles P-C4'-P energy: -60.946 tors. eta vs tors. theta energy: -131.327 Dist. restrs. and SS energy: 13.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1518.311241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.311241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.944109 (E_RNA) where: Base-Base interactions energy: -1103.060 where: short stacking energy: -432.916 Base-Backbone interact. energy: -0.080 local terms energy: -422.803891 where: bonds (distance) C4'-P energy: -83.028 bonds (distance) P-C4' energy: -77.900 flat angles C4'-P-C4' energy: -85.665 flat angles P-C4'-P energy: -55.846 tors. eta vs tors. theta energy: -120.365 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1463.445618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.445618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.311382 (E_RNA) where: Base-Base interactions energy: -1062.364 where: short stacking energy: -423.189 Base-Backbone interact. energy: -0.911 local terms energy: -407.035651 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -92.985 flat angles P-C4'-P energy: -59.857 tors. eta vs tors. theta energy: -119.315 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1431.906441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.906441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.869896 (E_RNA) where: Base-Base interactions energy: -1020.224 where: short stacking energy: -411.013 Base-Backbone interact. energy: -0.971 local terms energy: -418.674757 where: bonds (distance) C4'-P energy: -83.282 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -94.010 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -112.539 Dist. restrs. and SS energy: 7.963 (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: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1371.709675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.709675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.207422 (E_RNA) where: Base-Base interactions energy: -994.614 where: short stacking energy: -394.060 Base-Backbone interact. energy: -2.412 local terms energy: -388.181542 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -112.801 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. 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: -1278.726884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.726884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.250372 (E_RNA) where: Base-Base interactions energy: -916.893 where: short stacking energy: -372.307 Base-Backbone interact. energy: 0.404 local terms energy: -373.761225 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -75.201 flat angles C4'-P-C4' energy: -88.979 flat angles P-C4'-P energy: -57.292 tors. eta vs tors. theta energy: -92.796 Dist. restrs. and SS energy: 11.523 (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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1257.971017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.971017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.630286 (E_RNA) where: Base-Base interactions energy: -928.650 where: short stacking energy: -378.876 Base-Backbone interact. energy: -2.501 local terms energy: -345.478495 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -93.230 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: 18.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1246.138585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.138585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.155084 (E_RNA) where: Base-Base interactions energy: -907.745 where: short stacking energy: -376.592 Base-Backbone interact. energy: -0.054 local terms energy: -360.356201 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -71.049 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -108.743 Dist. restrs. and SS energy: 22.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1606.700565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.700565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.993802 (E_RNA) where: Base-Base interactions energy: -1143.092 where: short stacking energy: -472.544 Base-Backbone interact. energy: -1.130 local terms energy: -468.771978 where: bonds (distance) C4'-P energy: -82.134 bonds (distance) P-C4' energy: -85.067 flat angles C4'-P-C4' energy: -107.274 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -129.367 Dist. restrs. and SS energy: 6.293 (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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1560.066645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.066645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.240853 (E_RNA) where: Base-Base interactions energy: -1118.132 where: short stacking energy: -443.480 Base-Backbone interact. energy: 2.572 local terms energy: -460.680333 where: bonds (distance) C4'-P energy: -81.482 bonds (distance) P-C4' energy: -86.550 flat angles C4'-P-C4' energy: -104.194 flat angles P-C4'-P energy: -61.691 tors. eta vs tors. theta energy: -126.763 Dist. restrs. and SS energy: 16.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1524.577240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.577240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.599507 (E_RNA) where: Base-Base interactions energy: -1111.637 where: short stacking energy: -449.115 Base-Backbone interact. energy: -1.290 local terms energy: -421.673420 where: bonds (distance) C4'-P energy: -75.937 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -88.535 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -121.496 Dist. restrs. and SS energy: 10.022 (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: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1508.190784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.190784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.279450 (E_RNA) where: Base-Base interactions energy: -1087.934 where: short stacking energy: -434.510 Base-Backbone interact. energy: 3.490 local terms energy: -435.835610 where: bonds (distance) C4'-P energy: -83.104 bonds (distance) P-C4' energy: -86.174 flat angles C4'-P-C4' energy: -92.832 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -116.707 Dist. restrs. and SS energy: 12.089 (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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1516.738668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.738668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.125501 (E_RNA) where: Base-Base interactions energy: -1096.645 where: short stacking energy: -424.052 Base-Backbone interact. energy: 1.955 local terms energy: -427.435226 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -95.540 flat angles P-C4'-P energy: -63.658 tors. eta vs tors. theta energy: -119.179 Dist. restrs. and SS energy: 5.387 (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: 109 Temperature: 1.150000 Total energy: -1449.940716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.940716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.679291 (E_RNA) where: Base-Base interactions energy: -1055.438 where: short stacking energy: -419.435 Base-Backbone interact. energy: 2.115 local terms energy: -402.356169 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -80.283 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -111.082 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1415.798944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.798944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.204292 (E_RNA) where: Base-Base interactions energy: -1023.285 where: short stacking energy: -411.912 Base-Backbone interact. energy: 2.864 local terms energy: -412.783606 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -79.754 flat angles C4'-P-C4' energy: -92.650 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -117.508 Dist. restrs. and SS energy: 17.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1309.168222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.168222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.205635 (E_RNA) where: Base-Base interactions energy: -954.721 where: short stacking energy: -377.337 Base-Backbone interact. energy: 2.668 local terms energy: -374.152324 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -76.986 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -104.988 Dist. restrs. and SS energy: 17.037 (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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1284.902971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.902971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.633419 (E_RNA) where: Base-Base interactions energy: -952.180 where: short stacking energy: -393.498 Base-Backbone interact. energy: -1.055 local terms energy: -347.398513 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -52.004 tors. eta vs tors. theta energy: -105.666 Dist. restrs. and SS energy: 15.730 (S_DIST_RNA) chem. 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: -1207.994768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.994768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.242147 (E_RNA) where: Base-Base interactions energy: -870.182 where: short stacking energy: -356.088 Base-Backbone interact. energy: 0.594 local terms energy: -373.653880 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -94.123 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -84.524 Dist. restrs. and SS energy: 35.247 (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: 110 Temperature: 0.900000 Total energy: -1613.058199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.058199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.055597 (E_RNA) where: Base-Base interactions energy: -1156.705 where: short stacking energy: -476.374 Base-Backbone interact. energy: -1.880 local terms energy: -464.470736 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -82.591 flat angles C4'-P-C4' energy: -101.354 flat angles P-C4'-P energy: -62.523 tors. eta vs tors. theta energy: -132.164 Dist. restrs. and SS energy: 9.997 (S_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: 110 Temperature: 0.950000 Total energy: -1554.395846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.395846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.346716 (E_RNA) where: Base-Base interactions energy: -1127.696 where: short stacking energy: -439.383 Base-Backbone interact. energy: -1.914 local terms energy: -434.736489 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -82.484 flat angles C4'-P-C4' energy: -96.294 flat angles P-C4'-P energy: -70.214 tors. eta vs tors. theta energy: -113.076 Dist. restrs. and SS energy: 9.951 (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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1553.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.928768 (E_RNA) where: Base-Base interactions energy: -1114.413 where: short stacking energy: -452.568 Base-Backbone interact. energy: -1.935 local terms energy: -444.580758 where: bonds (distance) C4'-P energy: -82.686 bonds (distance) P-C4' energy: -80.900 flat angles C4'-P-C4' energy: -91.840 flat angles P-C4'-P energy: -59.013 tors. eta vs tors. theta energy: -130.141 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1526.900143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.900143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.026565 (E_RNA) where: Base-Base interactions energy: -1107.293 where: short stacking energy: -461.720 Base-Backbone interact. energy: -0.818 local terms energy: -430.915372 where: bonds (distance) C4'-P energy: -81.287 bonds (distance) P-C4' energy: -83.881 flat angles C4'-P-C4' energy: -85.824 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -122.809 Dist. restrs. and SS energy: 12.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1502.934394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.934394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.257772 (E_RNA) where: Base-Base interactions energy: -1079.368 where: short stacking energy: -453.173 Base-Backbone interact. energy: 1.542 local terms energy: -433.431156 where: bonds (distance) C4'-P energy: -87.574 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -90.064 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -125.315 Dist. restrs. and SS energy: 8.323 (S_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: 110 Temperature: 1.150000 Total energy: -1443.206640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.206640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.326140 (E_RNA) where: Base-Base interactions energy: -1057.469 where: short stacking energy: -401.727 Base-Backbone interact. energy: 4.532 local terms energy: -396.388383 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -70.829 flat angles C4'-P-C4' energy: -92.435 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -114.995 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1421.833025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.446949 (E_RNA) where: Base-Base interactions energy: -1051.964 where: short stacking energy: -421.421 Base-Backbone interact. energy: -1.647 local terms energy: -379.835305 where: bonds (distance) C4'-P energy: -70.158 bonds (distance) P-C4' energy: -69.571 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 11.614 (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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1306.405442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.405442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.619834 (E_RNA) where: Base-Base interactions energy: -954.461 where: short stacking energy: -384.238 Base-Backbone interact. energy: 3.147 local terms energy: -367.305694 where: bonds (distance) C4'-P energy: -75.998 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -105.449 Dist. restrs. and SS energy: 12.214 (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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1263.373312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.373312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.050024 (E_RNA) where: Base-Base interactions energy: -925.489 where: short stacking energy: -384.252 Base-Backbone interact. energy: 3.698 local terms energy: -366.259063 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -94.642 Dist. restrs. and SS energy: 24.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1219.851145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.851145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.133966 (E_RNA) where: Base-Base interactions energy: -874.800 where: short stacking energy: -337.082 Base-Backbone interact. energy: 1.890 local terms energy: -356.223637 where: bonds (distance) C4'-P energy: -82.246 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -83.175 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1601.789445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.789445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.998650 (E_RNA) where: Base-Base interactions energy: -1167.535 where: short stacking energy: -470.661 Base-Backbone interact. energy: 1.485 local terms energy: -443.948696 where: bonds (distance) C4'-P energy: -78.514 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -95.941 flat angles P-C4'-P energy: -63.965 tors. eta vs tors. theta energy: -127.048 Dist. restrs. and SS energy: 8.209 (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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1570.698018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.698018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.522743 (E_RNA) where: Base-Base interactions energy: -1131.177 where: short stacking energy: -446.418 Base-Backbone interact. energy: 5.766 local terms energy: -455.111395 where: bonds (distance) C4'-P energy: -81.168 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -96.926 flat angles P-C4'-P energy: -64.274 tors. eta vs tors. theta energy: -130.738 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1547.385911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.385911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.089116 (E_RNA) where: Base-Base interactions energy: -1112.036 where: short stacking energy: -439.846 Base-Backbone interact. energy: -1.014 local terms energy: -440.039279 where: bonds (distance) C4'-P energy: -79.684 bonds (distance) P-C4' energy: -80.770 flat angles C4'-P-C4' energy: -94.334 flat angles P-C4'-P energy: -70.225 tors. eta vs tors. theta energy: -115.026 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1521.869203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.869203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.783127 (E_RNA) where: Base-Base interactions energy: -1110.992 where: short stacking energy: -431.677 Base-Backbone interact. energy: -0.661 local terms energy: -415.129974 where: bonds (distance) C4'-P energy: -76.053 bonds (distance) P-C4' energy: -89.331 flat angles C4'-P-C4' energy: -80.436 flat angles P-C4'-P energy: -58.722 tors. eta vs tors. theta energy: -110.589 Dist. restrs. and SS energy: 4.914 (S_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: 111 Temperature: 1.100000 Total energy: -1481.915480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.915480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.858815 (E_RNA) where: Base-Base interactions energy: -1061.952 where: short stacking energy: -432.457 Base-Backbone interact. energy: -2.973 local terms energy: -427.933788 where: bonds (distance) C4'-P energy: -79.920 bonds (distance) P-C4' energy: -76.330 flat angles C4'-P-C4' energy: -91.077 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -127.038 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1427.880166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.880166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.440797 (E_RNA) where: Base-Base interactions energy: -1032.793 where: short stacking energy: -410.128 Base-Backbone interact. energy: -2.496 local terms energy: -408.152411 where: bonds (distance) C4'-P energy: -77.914 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -88.382 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -113.748 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1421.392035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.392035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.875480 (E_RNA) where: Base-Base interactions energy: -1059.505 where: short stacking energy: -425.014 Base-Backbone interact. energy: -1.089 local terms energy: -369.281178 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -84.530 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -119.972 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1300.242834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.242834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.411994 (E_RNA) where: Base-Base interactions energy: -953.688 where: short stacking energy: -377.472 Base-Backbone interact. energy: -1.395 local terms energy: -368.329421 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -72.527 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -103.496 Dist. restrs. and SS energy: 23.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1274.237638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.237638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.117317 (E_RNA) where: Base-Base interactions energy: -925.621 where: short stacking energy: -357.033 Base-Backbone interact. energy: -1.864 local terms energy: -359.631561 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -65.712 flat angles C4'-P-C4' energy: -83.234 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -97.397 Dist. restrs. and SS energy: 12.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1228.659239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.933202 (E_RNA) where: Base-Base interactions energy: -892.754 where: short stacking energy: -348.957 Base-Backbone interact. energy: -1.237 local terms energy: -348.942683 where: bonds (distance) C4'-P energy: -73.101 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -94.217 Dist. restrs. and SS energy: 14.274 (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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1617.961452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.961452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.699424 (E_RNA) where: Base-Base interactions energy: -1149.410 where: short stacking energy: -463.798 Base-Backbone interact. energy: -1.922 local terms energy: -472.367031 where: bonds (distance) C4'-P energy: -87.641 bonds (distance) P-C4' energy: -91.233 flat angles C4'-P-C4' energy: -96.030 flat angles P-C4'-P energy: -67.972 tors. eta vs tors. theta energy: -129.490 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1597.749658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.749658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.665978 (E_RNA) where: Base-Base interactions energy: -1155.910 where: short stacking energy: -461.475 Base-Backbone interact. energy: -2.239 local terms energy: -448.516848 where: bonds (distance) C4'-P energy: -77.198 bonds (distance) P-C4' energy: -81.716 flat angles C4'-P-C4' energy: -99.863 flat angles P-C4'-P energy: -59.736 tors. eta vs tors. theta energy: -130.004 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1554.438655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.438655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.743160 (E_RNA) where: Base-Base interactions energy: -1117.089 where: short stacking energy: -442.833 Base-Backbone interact. energy: -1.059 local terms energy: -441.595285 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -90.627 flat angles P-C4'-P energy: -60.794 tors. eta vs tors. theta energy: -123.718 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1509.174601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.174601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.171187 (E_RNA) where: Base-Base interactions energy: -1081.764 where: short stacking energy: -439.743 Base-Backbone interact. energy: 0.795 local terms energy: -433.202510 where: bonds (distance) C4'-P energy: -73.936 bonds (distance) P-C4' energy: -81.518 flat angles C4'-P-C4' energy: -95.633 flat angles P-C4'-P energy: -61.187 tors. eta vs tors. theta energy: -120.928 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1482.066316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.066316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.458837 (E_RNA) where: Base-Base interactions energy: -1077.183 where: short stacking energy: -415.974 Base-Backbone interact. energy: -0.766 local terms energy: -419.509499 where: bonds (distance) C4'-P energy: -82.964 bonds (distance) P-C4' energy: -71.698 flat angles C4'-P-C4' energy: -90.700 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -113.534 Dist. restrs. and SS energy: 15.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1419.546039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.546039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.559348 (E_RNA) where: Base-Base interactions energy: -1018.971 where: short stacking energy: -419.501 Base-Backbone interact. energy: -1.152 local terms energy: -405.436326 where: bonds (distance) C4'-P energy: -80.481 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -89.013 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -110.335 Dist. restrs. and SS energy: 6.013 (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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1396.890875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.890875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.604691 (E_RNA) where: Base-Base interactions energy: -1022.151 where: short stacking energy: -413.311 Base-Backbone interact. energy: -0.541 local terms energy: -382.913231 where: bonds (distance) C4'-P energy: -66.352 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -83.607 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -114.091 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. 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: -1306.991395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.991395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.595123 (E_RNA) where: Base-Base interactions energy: -981.066 where: short stacking energy: -388.226 Base-Backbone interact. energy: 1.341 local terms energy: -347.870562 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -66.506 flat angles C4'-P-C4' energy: -76.798 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -108.587 Dist. restrs. and SS energy: 20.604 (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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1328.990265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.990265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.425151 (E_RNA) where: Base-Base interactions energy: -942.959 where: short stacking energy: -393.795 Base-Backbone interact. energy: 0.702 local terms energy: -395.168828 where: bonds (distance) C4'-P energy: -86.159 bonds (distance) P-C4' energy: -74.420 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -99.182 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. 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: -1222.469722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.469722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.557717 (E_RNA) where: Base-Base interactions energy: -892.147 where: short stacking energy: -350.220 Base-Backbone interact. energy: -1.860 local terms energy: -339.550640 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -82.453 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -91.219 Dist. restrs. and SS energy: 11.088 (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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1610.924928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.924928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.426803 (E_RNA) where: Base-Base interactions energy: -1149.298 where: short stacking energy: -457.968 Base-Backbone interact. energy: -0.999 local terms energy: -467.129633 where: bonds (distance) C4'-P energy: -88.601 bonds (distance) P-C4' energy: -90.955 flat angles C4'-P-C4' energy: -90.473 flat angles P-C4'-P energy: -64.838 tors. eta vs tors. theta energy: -132.262 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1586.852973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.852973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.083166 (E_RNA) where: Base-Base interactions energy: -1147.382 where: short stacking energy: -460.435 Base-Backbone interact. energy: -0.525 local terms energy: -443.176447 where: bonds (distance) C4'-P energy: -72.324 bonds (distance) P-C4' energy: -82.299 flat angles C4'-P-C4' energy: -96.081 flat angles P-C4'-P energy: -68.894 tors. eta vs tors. theta energy: -123.578 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1516.834531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.834531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.202077 (E_RNA) where: Base-Base interactions energy: -1082.375 where: short stacking energy: -427.649 Base-Backbone interact. energy: -1.167 local terms energy: -443.659338 where: bonds (distance) C4'-P energy: -78.554 bonds (distance) P-C4' energy: -85.528 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -122.480 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1512.547179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.547179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.334543 (E_RNA) where: Base-Base interactions energy: -1095.050 where: short stacking energy: -456.757 Base-Backbone interact. energy: -0.329 local terms energy: -428.955658 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -75.091 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -60.383 tors. eta vs tors. theta energy: -129.580 Dist. restrs. and SS energy: 11.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1460.479335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.479335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.519677 (E_RNA) where: Base-Base interactions energy: -1054.713 where: short stacking energy: -412.231 Base-Backbone interact. energy: -2.529 local terms energy: -421.277677 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -85.519 flat angles C4'-P-C4' energy: -90.687 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -118.271 Dist. restrs. and SS energy: 18.040 (S_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: 113 Temperature: 1.150000 Total energy: -1473.244611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.244611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.911297 (E_RNA) where: Base-Base interactions energy: -1061.285 where: short stacking energy: -430.364 Base-Backbone interact. energy: -2.905 local terms energy: -414.721192 where: bonds (distance) C4'-P energy: -84.123 bonds (distance) P-C4' energy: -72.071 flat angles C4'-P-C4' energy: -88.031 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1342.648704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.648704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.188095 (E_RNA) where: Base-Base interactions energy: -967.705 where: short stacking energy: -373.965 Base-Backbone interact. energy: 2.144 local terms energy: -382.627844 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -90.018 flat angles P-C4'-P energy: -54.368 tors. eta vs tors. theta energy: -106.155 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1339.358494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.358494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.847416 (E_RNA) where: Base-Base interactions energy: -970.920 where: short stacking energy: -391.531 Base-Backbone interact. energy: 2.940 local terms energy: -389.867196 where: bonds (distance) C4'-P energy: -80.127 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -115.402 Dist. restrs. and SS energy: 18.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1298.766106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.766106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.634499 (E_RNA) where: Base-Base interactions energy: -928.175 where: short stacking energy: -355.776 Base-Backbone interact. energy: -1.181 local terms energy: -390.278383 where: bonds (distance) C4'-P energy: -81.048 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -78.006 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -103.369 Dist. restrs. and SS energy: 20.868 (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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1185.897391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.897391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.737154 (E_RNA) where: Base-Base interactions energy: -864.182 where: short stacking energy: -341.133 Base-Backbone interact. energy: 6.346 local terms energy: -348.901021 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -88.677 Dist. restrs. and SS energy: 20.840 (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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1624.550902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.550902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.683965 (E_RNA) where: Base-Base interactions energy: -1157.337 where: short stacking energy: -467.920 Base-Backbone interact. energy: -0.786 local terms energy: -473.561696 where: bonds (distance) C4'-P energy: -84.109 bonds (distance) P-C4' energy: -81.227 flat angles C4'-P-C4' energy: -100.582 flat angles P-C4'-P energy: -72.743 tors. eta vs tors. theta energy: -134.900 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1581.841991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.841991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.184937 (E_RNA) where: Base-Base interactions energy: -1128.848 where: short stacking energy: -459.942 Base-Backbone interact. energy: -1.862 local terms energy: -455.474717 where: bonds (distance) C4'-P energy: -84.003 bonds (distance) P-C4' energy: -82.723 flat angles C4'-P-C4' energy: -91.311 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -129.284 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1535.861959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.861959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.761515 (E_RNA) where: Base-Base interactions energy: -1111.713 where: short stacking energy: -433.675 Base-Backbone interact. energy: -2.395 local terms energy: -431.653058 where: bonds (distance) C4'-P energy: -77.261 bonds (distance) P-C4' energy: -74.210 flat angles C4'-P-C4' energy: -99.810 flat angles P-C4'-P energy: -62.040 tors. eta vs tors. theta energy: -118.332 Dist. restrs. and SS energy: 9.900 (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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1516.230173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.230173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.431929 (E_RNA) where: Base-Base interactions energy: -1102.151 where: short stacking energy: -440.960 Base-Backbone interact. energy: -1.163 local terms energy: -422.118237 where: bonds (distance) C4'-P energy: -64.241 bonds (distance) P-C4' energy: -83.689 flat angles C4'-P-C4' energy: -87.799 flat angles P-C4'-P energy: -61.018 tors. eta vs tors. theta energy: -125.371 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1481.345949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.345949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.045437 (E_RNA) where: Base-Base interactions energy: -1086.234 where: short stacking energy: -442.684 Base-Backbone interact. energy: -0.802 local terms energy: -411.010098 where: bonds (distance) C4'-P energy: -73.870 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -87.303 flat angles P-C4'-P energy: -59.231 tors. eta vs tors. theta energy: -120.437 Dist. restrs. and SS energy: 16.699 (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: 114 Temperature: 1.150000 Total energy: -1420.121947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.121947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.393475 (E_RNA) where: Base-Base interactions energy: -1036.614 where: short stacking energy: -422.694 Base-Backbone interact. energy: 2.427 local terms energy: -400.207241 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -92.072 flat angles P-C4'-P energy: -50.446 tors. eta vs tors. theta energy: -120.460 Dist. restrs. and SS energy: 14.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1355.187112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.187112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.996062 (E_RNA) where: Base-Base interactions energy: -977.285 where: short stacking energy: -399.226 Base-Backbone interact. energy: 2.802 local terms energy: -388.512931 where: bonds (distance) C4'-P energy: -74.886 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -85.195 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -105.180 Dist. restrs. and SS energy: 7.809 (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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1338.829368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.829368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.949449 (E_RNA) where: Base-Base interactions energy: -979.318 where: short stacking energy: -399.938 Base-Backbone interact. energy: -1.750 local terms energy: -365.881883 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -84.346 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -115.617 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1330.210209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.210209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.132431 (E_RNA) where: Base-Base interactions energy: -968.458 where: short stacking energy: -383.537 Base-Backbone interact. energy: -0.406 local terms energy: -375.268469 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: 13.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1202.336505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.336505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.566576 (E_RNA) where: Base-Base interactions energy: -870.357 where: short stacking energy: -338.165 Base-Backbone interact. energy: -2.309 local terms energy: -348.900806 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -75.274 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -87.766 Dist. restrs. and SS energy: 19.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1608.869934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.869934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.036967 (E_RNA) where: Base-Base interactions energy: -1152.712 where: short stacking energy: -455.475 Base-Backbone interact. energy: -2.197 local terms energy: -463.128461 where: bonds (distance) C4'-P energy: -93.039 bonds (distance) P-C4' energy: -85.834 flat angles C4'-P-C4' energy: -93.533 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -125.687 Dist. restrs. and SS energy: 9.167 (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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1580.600542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.600542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.132929 (E_RNA) where: Base-Base interactions energy: -1138.222 where: short stacking energy: -467.668 Base-Backbone interact. energy: 2.794 local terms energy: -451.705440 where: bonds (distance) C4'-P energy: -78.078 bonds (distance) P-C4' energy: -83.271 flat angles C4'-P-C4' energy: -97.594 flat angles P-C4'-P energy: -69.246 tors. eta vs tors. theta energy: -123.516 Dist. restrs. and SS energy: 6.532 (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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1554.916574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.916574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.939884 (E_RNA) where: Base-Base interactions energy: -1128.432 where: short stacking energy: -439.625 Base-Backbone interact. energy: -2.012 local terms energy: -432.496335 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -82.047 flat angles C4'-P-C4' energy: -88.481 flat angles P-C4'-P energy: -60.503 tors. eta vs tors. theta energy: -124.492 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1513.906677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.099788 (E_RNA) where: Base-Base interactions energy: -1105.601 where: short stacking energy: -437.023 Base-Backbone interact. energy: 1.970 local terms energy: -413.468274 where: bonds (distance) C4'-P energy: -66.574 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -93.565 flat angles P-C4'-P energy: -58.657 tors. eta vs tors. theta energy: -121.828 Dist. restrs. and SS energy: 3.193 (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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1456.280775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.280775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.895180 (E_RNA) where: Base-Base interactions energy: -1045.111 where: short stacking energy: -424.464 Base-Backbone interact. energy: -2.810 local terms energy: -416.974632 where: bonds (distance) C4'-P energy: -73.600 bonds (distance) P-C4' energy: -81.783 flat angles C4'-P-C4' energy: -92.778 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -117.101 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1426.822937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.822937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.034666 (E_RNA) where: Base-Base interactions energy: -1040.339 where: short stacking energy: -417.677 Base-Backbone interact. energy: 2.802 local terms energy: -407.497250 where: bonds (distance) C4'-P energy: -78.106 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -79.504 flat angles P-C4'-P energy: -66.591 tors. eta vs tors. theta energy: -114.459 Dist. restrs. and SS energy: 18.212 (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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1392.970960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.970960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.107834 (E_RNA) where: Base-Base interactions energy: -1018.570 where: short stacking energy: -421.213 Base-Backbone interact. energy: 4.519 local terms energy: -386.056660 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -110.934 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1321.529297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.811143 (E_RNA) where: Base-Base interactions energy: -953.331 where: short stacking energy: -382.342 Base-Backbone interact. energy: -2.207 local terms energy: -395.273034 where: bonds (distance) C4'-P energy: -70.764 bonds (distance) P-C4' energy: -78.738 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -111.186 Dist. restrs. and SS energy: 29.282 (S_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: 115 Temperature: 1.300000 Total energy: -1299.986636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.986636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.631377 (E_RNA) where: Base-Base interactions energy: -964.014 where: short stacking energy: -387.964 Base-Backbone interact. energy: 4.603 local terms energy: -352.219787 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -105.266 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1167.212098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.212098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.185272 (E_RNA) where: Base-Base interactions energy: -847.433 where: short stacking energy: -325.061 Base-Backbone interact. energy: -0.200 local terms energy: -339.552503 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -71.406 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: 19.973 (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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1609.489583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.489583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.875842 (E_RNA) where: Base-Base interactions energy: -1160.658 where: short stacking energy: -461.695 Base-Backbone interact. energy: 1.883 local terms energy: -457.100112 where: bonds (distance) C4'-P energy: -85.627 bonds (distance) P-C4' energy: -87.411 flat angles C4'-P-C4' energy: -95.814 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -120.147 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: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1576.953951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.953951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.395897 (E_RNA) where: Base-Base interactions energy: -1148.874 where: short stacking energy: -446.718 Base-Backbone interact. energy: -1.825 local terms energy: -433.697763 where: bonds (distance) C4'-P energy: -82.700 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -94.152 flat angles P-C4'-P energy: -63.341 tors. eta vs tors. theta energy: -128.577 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1573.621159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.621159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.601797 (E_RNA) where: Base-Base interactions energy: -1121.345 where: short stacking energy: -436.819 Base-Backbone interact. energy: -1.882 local terms energy: -460.374643 where: bonds (distance) C4'-P energy: -94.324 bonds (distance) P-C4' energy: -79.028 flat angles C4'-P-C4' energy: -93.287 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -125.909 Dist. restrs. and SS energy: 9.981 (S_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: 116 Temperature: 1.050000 Total energy: -1522.689943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.689943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.942033 (E_RNA) where: Base-Base interactions energy: -1084.279 where: short stacking energy: -427.558 Base-Backbone interact. energy: 2.529 local terms energy: -445.191892 where: bonds (distance) C4'-P energy: -77.300 bonds (distance) P-C4' energy: -86.661 flat angles C4'-P-C4' energy: -94.039 flat angles P-C4'-P energy: -64.700 tors. eta vs tors. theta energy: -122.493 Dist. restrs. and SS energy: 4.252 (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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1450.863464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.863464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.042162 (E_RNA) where: Base-Base interactions energy: -1068.343 where: short stacking energy: -431.796 Base-Backbone interact. energy: -1.000 local terms energy: -397.699221 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -76.437 flat angles C4'-P-C4' energy: -83.791 flat angles P-C4'-P energy: -64.326 tors. eta vs tors. theta energy: -112.584 Dist. restrs. and SS energy: 16.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1435.910138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.910138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.649140 (E_RNA) where: Base-Base interactions energy: -1050.445 where: short stacking energy: -406.763 Base-Backbone interact. energy: 1.212 local terms energy: -392.416487 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -71.402 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -119.106 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1378.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.365787 (E_RNA) where: Base-Base interactions energy: -1001.116 where: short stacking energy: -420.961 Base-Backbone interact. energy: -2.262 local terms energy: -385.988490 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -78.244 flat angles C4'-P-C4' energy: -79.718 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -109.676 Dist. restrs. and SS energy: 10.770 (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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1321.924000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.924000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.983132 (E_RNA) where: Base-Base interactions energy: -962.514 where: short stacking energy: -389.697 Base-Backbone interact. energy: -1.597 local terms energy: -382.872282 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -80.174 flat angles C4'-P-C4' energy: -82.095 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -103.211 Dist. restrs. and SS energy: 25.059 (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: 116 Temperature: 1.300000 Total energy: -1273.874240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.874240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.006908 (E_RNA) where: Base-Base interactions energy: -893.754 where: short stacking energy: -349.646 Base-Backbone interact. energy: -2.109 local terms energy: -388.144597 where: bonds (distance) C4'-P energy: -70.870 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -77.767 flat angles P-C4'-P energy: -55.382 tors. eta vs tors. theta energy: -111.743 Dist. restrs. and SS energy: 10.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1188.289631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.289631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.960066 (E_RNA) where: Base-Base interactions energy: -854.920 where: short stacking energy: -344.894 Base-Backbone interact. energy: -1.195 local terms energy: -344.844966 where: bonds (distance) C4'-P energy: -71.980 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -85.231 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1615.100104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.100104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.801873 (E_RNA) where: Base-Base interactions energy: -1170.061 where: short stacking energy: -471.678 Base-Backbone interact. energy: -2.345 local terms energy: -455.396085 where: bonds (distance) C4'-P energy: -81.516 bonds (distance) P-C4' energy: -89.507 flat angles C4'-P-C4' energy: -93.887 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -126.983 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1567.692093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.692093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.452082 (E_RNA) where: Base-Base interactions energy: -1119.969 where: short stacking energy: -453.014 Base-Backbone interact. energy: 1.993 local terms energy: -456.475996 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -86.028 flat angles C4'-P-C4' energy: -89.684 flat angles P-C4'-P energy: -73.555 tors. eta vs tors. theta energy: -127.151 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1561.110506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.110506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.210336 (E_RNA) where: Base-Base interactions energy: -1138.813 where: short stacking energy: -441.790 Base-Backbone interact. energy: -1.564 local terms energy: -429.833833 where: bonds (distance) C4'-P energy: -79.592 bonds (distance) P-C4' energy: -74.718 flat angles C4'-P-C4' energy: -100.346 flat angles P-C4'-P energy: -56.231 tors. eta vs tors. theta energy: -118.947 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1508.805368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.160566 (E_RNA) where: Base-Base interactions energy: -1079.033 where: short stacking energy: -424.233 Base-Backbone interact. energy: -0.233 local terms energy: -434.894131 where: bonds (distance) C4'-P energy: -79.463 bonds (distance) P-C4' energy: -81.138 flat angles C4'-P-C4' energy: -93.986 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -114.048 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1467.690800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.690800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.040920 (E_RNA) where: Base-Base interactions energy: -1056.901 where: short stacking energy: -429.552 Base-Backbone interact. energy: -2.735 local terms energy: -421.405069 where: bonds (distance) C4'-P energy: -75.335 bonds (distance) P-C4' energy: -83.135 flat angles C4'-P-C4' energy: -80.127 flat angles P-C4'-P energy: -64.790 tors. eta vs tors. theta energy: -118.018 Dist. restrs. and SS energy: 13.350 (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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1454.175927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.175927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.889727 (E_RNA) where: Base-Base interactions energy: -1059.844 where: short stacking energy: -422.924 Base-Backbone interact. energy: -1.753 local terms energy: -396.292982 where: bonds (distance) C4'-P energy: -76.200 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -113.968 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1371.751463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.751463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.870293 (E_RNA) where: Base-Base interactions energy: -997.745 where: short stacking energy: -389.869 Base-Backbone interact. energy: -0.177 local terms energy: -383.948663 where: bonds (distance) C4'-P energy: -71.656 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -83.868 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -106.296 Dist. restrs. and SS energy: 10.119 (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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1324.539843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.539843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.191124 (E_RNA) where: Base-Base interactions energy: -976.226 where: short stacking energy: -380.837 Base-Backbone interact. energy: -3.225 local terms energy: -374.739858 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -90.105 flat angles P-C4'-P energy: -53.444 tors. eta vs tors. theta energy: -107.660 Dist. restrs. and SS energy: 29.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1270.116149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.116149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.954772 (E_RNA) where: Base-Base interactions energy: -907.820 where: short stacking energy: -364.901 Base-Backbone interact. energy: -1.312 local terms energy: -378.822783 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -107.891 Dist. restrs. and SS energy: 17.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1151.017908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.017908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.668595 (E_RNA) where: Base-Base interactions energy: -825.914 where: short stacking energy: -321.168 Base-Backbone interact. energy: -0.036 local terms energy: -347.718824 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -67.533 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -63.875 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 22.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1629.245471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.245471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.782540 (E_RNA) where: Base-Base interactions energy: -1182.172 where: short stacking energy: -489.461 Base-Backbone interact. energy: 1.907 local terms energy: -458.517588 where: bonds (distance) C4'-P energy: -86.539 bonds (distance) P-C4' energy: -81.749 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -62.674 tors. eta vs tors. theta energy: -126.082 Dist. restrs. and SS energy: 9.537 (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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1578.409227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.409227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.226369 (E_RNA) where: Base-Base interactions energy: -1136.071 where: short stacking energy: -466.514 Base-Backbone interact. energy: -0.623 local terms energy: -452.532771 where: bonds (distance) C4'-P energy: -81.368 bonds (distance) P-C4' energy: -88.781 flat angles C4'-P-C4' energy: -89.939 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -135.234 Dist. restrs. and SS energy: 10.817 (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: 118 Temperature: 1.000000 Total energy: -1553.446821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.446821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.385242 (E_RNA) where: Base-Base interactions energy: -1137.335 where: short stacking energy: -448.020 Base-Backbone interact. energy: -2.497 local terms energy: -426.552764 where: bonds (distance) C4'-P energy: -86.541 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -84.542 flat angles P-C4'-P energy: -64.334 tors. eta vs tors. theta energy: -119.628 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1518.025231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.025231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.195681 (E_RNA) where: Base-Base interactions energy: -1090.389 where: short stacking energy: -444.084 Base-Backbone interact. energy: -2.125 local terms energy: -433.681457 where: bonds (distance) C4'-P energy: -79.350 bonds (distance) P-C4' energy: -78.888 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -68.222 tors. eta vs tors. theta energy: -119.593 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1448.248967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.248967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.947098 (E_RNA) where: Base-Base interactions energy: -1035.192 where: short stacking energy: -422.742 Base-Backbone interact. energy: 0.070 local terms energy: -422.825229 where: bonds (distance) C4'-P energy: -75.345 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -91.485 flat angles P-C4'-P energy: -65.973 tors. eta vs tors. theta energy: -120.189 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1413.415141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.415141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.575855 (E_RNA) where: Base-Base interactions energy: -1028.553 where: short stacking energy: -412.857 Base-Backbone interact. energy: 0.849 local terms energy: -393.871410 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -74.133 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -104.838 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1379.604716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.604716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.738941 (E_RNA) where: Base-Base interactions energy: -1003.470 where: short stacking energy: -404.451 Base-Backbone interact. energy: -3.164 local terms energy: -381.104854 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -79.750 flat angles C4'-P-C4' energy: -79.576 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -96.971 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1331.650236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.650236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.257096 (E_RNA) where: Base-Base interactions energy: -957.672 where: short stacking energy: -397.434 Base-Backbone interact. energy: -1.067 local terms energy: -393.517745 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -71.329 flat angles C4'-P-C4' energy: -82.043 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -105.922 Dist. restrs. and SS energy: 20.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1268.431105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.431105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.006270 (E_RNA) where: Base-Base interactions energy: -911.361 where: short stacking energy: -362.022 Base-Backbone interact. energy: -1.226 local terms energy: -373.419658 where: bonds (distance) C4'-P energy: -77.974 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -87.027 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -94.861 Dist. restrs. and SS energy: 17.575 (S_DIST_RNA) chem. 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: -1199.308798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.308798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.195307 (E_RNA) where: Base-Base interactions energy: -890.266 where: short stacking energy: -351.093 Base-Backbone interact. energy: -1.117 local terms energy: -323.812232 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -56.611 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: 15.887 (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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1618.267793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.267793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.419801 (E_RNA) where: Base-Base interactions energy: -1153.006 where: short stacking energy: -477.348 Base-Backbone interact. energy: -2.284 local terms energy: -469.129674 where: bonds (distance) C4'-P energy: -84.860 bonds (distance) P-C4' energy: -86.119 flat angles C4'-P-C4' energy: -97.472 flat angles P-C4'-P energy: -68.739 tors. eta vs tors. theta energy: -131.940 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1590.350783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.350783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.922027 (E_RNA) where: Base-Base interactions energy: -1148.212 where: short stacking energy: -443.938 Base-Backbone interact. energy: -1.528 local terms energy: -450.181437 where: bonds (distance) C4'-P energy: -73.483 bonds (distance) P-C4' energy: -91.926 flat angles C4'-P-C4' energy: -96.304 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -127.847 Dist. restrs. and SS energy: 9.571 (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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1536.372740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.372740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.626435 (E_RNA) where: Base-Base interactions energy: -1109.969 where: short stacking energy: -459.700 Base-Backbone interact. energy: -1.833 local terms energy: -436.824329 where: bonds (distance) C4'-P energy: -74.907 bonds (distance) P-C4' energy: -75.713 flat angles C4'-P-C4' energy: -99.555 flat angles P-C4'-P energy: -62.610 tors. eta vs tors. theta energy: -124.039 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1464.318710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.318710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.015138 (E_RNA) where: Base-Base interactions energy: -1059.758 where: short stacking energy: -418.936 Base-Backbone interact. energy: 1.240 local terms energy: -425.496918 where: bonds (distance) C4'-P energy: -76.647 bonds (distance) P-C4' energy: -85.234 flat angles C4'-P-C4' energy: -91.026 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -112.794 Dist. restrs. and SS energy: 19.696 (S_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: 119 Temperature: 1.100000 Total energy: -1478.640857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.640857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.670519 (E_RNA) where: Base-Base interactions energy: -1076.825 where: short stacking energy: -430.118 Base-Backbone interact. energy: -1.198 local terms energy: -409.647336 where: bonds (distance) C4'-P energy: -76.466 bonds (distance) P-C4' energy: -74.912 flat angles C4'-P-C4' energy: -89.639 flat angles P-C4'-P energy: -63.527 tors. eta vs tors. theta energy: -105.104 Dist. restrs. and SS energy: 9.030 (S_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: 119 Temperature: 1.150000 Total energy: -1445.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.000748 (E_RNA) where: Base-Base interactions energy: -1027.220 where: short stacking energy: -430.914 Base-Backbone interact. energy: -2.326 local terms energy: -423.455414 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -91.833 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -126.793 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1367.793373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.793373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.279223 (E_RNA) where: Base-Base interactions energy: -999.098 where: short stacking energy: -390.282 Base-Backbone interact. energy: -1.331 local terms energy: -372.850340 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -101.728 Dist. restrs. and SS energy: 5.486 (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: 119 Temperature: 1.250000 Total energy: -1337.760784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.760784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.754982 (E_RNA) where: Base-Base interactions energy: -972.043 where: short stacking energy: -409.375 Base-Backbone interact. energy: -0.981 local terms energy: -383.731378 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -114.352 Dist. restrs. and SS energy: 18.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1248.200980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.200980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.751352 (E_RNA) where: Base-Base interactions energy: -895.923 where: short stacking energy: -367.366 Base-Backbone interact. energy: -1.630 local terms energy: -366.199223 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -87.883 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -96.104 Dist. restrs. and SS energy: 15.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1167.294704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.294704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.795948 (E_RNA) where: Base-Base interactions energy: -859.127 where: short stacking energy: -347.278 Base-Backbone interact. energy: 1.232 local terms energy: -338.900873 where: bonds (distance) C4'-P energy: -68.626 bonds (distance) P-C4' energy: -75.556 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 29.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1615.386041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.386041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.589808 (E_RNA) where: Base-Base interactions energy: -1151.423 where: short stacking energy: -478.368 Base-Backbone interact. energy: -2.892 local terms energy: -473.274910 where: bonds (distance) C4'-P energy: -83.011 bonds (distance) P-C4' energy: -83.745 flat angles C4'-P-C4' energy: -103.121 flat angles P-C4'-P energy: -73.635 tors. eta vs tors. theta energy: -129.763 Dist. restrs. and SS energy: 12.204 (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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1567.694844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.694844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.872269 (E_RNA) where: Base-Base interactions energy: -1130.115 where: short stacking energy: -470.639 Base-Backbone interact. energy: 2.096 local terms energy: -448.852588 where: bonds (distance) C4'-P energy: -85.053 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -91.405 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -132.859 Dist. restrs. and SS energy: 9.177 (S_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: 120 Temperature: 1.000000 Total energy: -1549.010176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.010176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.922494 (E_RNA) where: Base-Base interactions energy: -1111.216 where: short stacking energy: -451.037 Base-Backbone interact. energy: -0.585 local terms energy: -449.121333 where: bonds (distance) C4'-P energy: -81.604 bonds (distance) P-C4' energy: -85.371 flat angles C4'-P-C4' energy: -91.154 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -132.682 Dist. restrs. and SS energy: 11.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1479.688378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.688378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.237797 (E_RNA) where: Base-Base interactions energy: -1064.473 where: short stacking energy: -433.117 Base-Backbone interact. energy: -0.745 local terms energy: -431.019882 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -72.491 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -66.564 tors. eta vs tors. theta energy: -119.814 Dist. restrs. and SS energy: 16.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1473.395067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.395067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.582866 (E_RNA) where: Base-Base interactions energy: -1064.821 where: short stacking energy: -405.387 Base-Backbone interact. energy: -0.179 local terms energy: -412.583077 where: bonds (distance) C4'-P energy: -74.480 bonds (distance) P-C4' energy: -83.010 flat angles C4'-P-C4' energy: -90.534 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -113.890 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1411.889817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.889817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.439802 (E_RNA) where: Base-Base interactions energy: -994.656 where: short stacking energy: -429.355 Base-Backbone interact. energy: -1.085 local terms energy: -426.698715 where: bonds (distance) C4'-P energy: -77.607 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -99.019 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -126.733 Dist. restrs. and SS energy: 10.550 (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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1389.006075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.006075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.437778 (E_RNA) where: Base-Base interactions energy: -1013.550 where: short stacking energy: -419.430 Base-Backbone interact. energy: -0.293 local terms energy: -387.594140 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -116.004 Dist. restrs. and SS energy: 12.432 (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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1390.197088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.197088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.313521 (E_RNA) where: Base-Base interactions energy: -1029.151 where: short stacking energy: -425.888 Base-Backbone interact. energy: -1.782 local terms energy: -379.380179 where: bonds (distance) C4'-P energy: -72.107 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -115.832 Dist. restrs. and SS energy: 20.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1198.558509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.558509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.892487 (E_RNA) where: Base-Base interactions energy: -857.748 where: short stacking energy: -334.778 Base-Backbone interact. energy: -0.647 local terms energy: -355.497489 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -85.154 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: 15.334 (S_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: 120 Temperature: 1.350000 Total energy: -1251.347120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.347120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.468016 (E_RNA) where: Base-Base interactions energy: -918.317 where: short stacking energy: -355.318 Base-Backbone interact. energy: 0.460 local terms energy: -352.610538 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -87.992 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -88.918 Dist. restrs. and SS energy: 19.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1611.035354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.035354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.784721 (E_RNA) where: Base-Base interactions energy: -1163.085 where: short stacking energy: -475.244 Base-Backbone interact. energy: -2.285 local terms energy: -458.414983 where: bonds (distance) C4'-P energy: -86.482 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -99.839 flat angles P-C4'-P energy: -68.535 tors. eta vs tors. theta energy: -127.017 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1570.780554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.780554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.131187 (E_RNA) where: Base-Base interactions energy: -1143.874 where: short stacking energy: -457.044 Base-Backbone interact. energy: -2.894 local terms energy: -432.363246 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -75.110 flat angles C4'-P-C4' energy: -95.454 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -122.923 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: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1534.745178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.745178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.926957 (E_RNA) where: Base-Base interactions energy: -1088.166 where: short stacking energy: -441.326 Base-Backbone interact. energy: -2.276 local terms energy: -454.485373 where: bonds (distance) C4'-P energy: -81.845 bonds (distance) P-C4' energy: -79.140 flat angles C4'-P-C4' energy: -101.815 flat angles P-C4'-P energy: -66.029 tors. eta vs tors. theta energy: -125.656 Dist. restrs. and SS energy: 10.182 (S_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: 121 Temperature: 1.050000 Total energy: -1493.086055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.086055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.409430 (E_RNA) where: Base-Base interactions energy: -1072.844 where: short stacking energy: -425.303 Base-Backbone interact. energy: -1.810 local terms energy: -435.754668 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -85.167 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -62.013 tors. eta vs tors. theta energy: -122.039 Dist. restrs. and SS energy: 17.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1437.854363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.854363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.046007 (E_RNA) where: Base-Base interactions energy: -1046.315 where: short stacking energy: -417.244 Base-Backbone interact. energy: -1.670 local terms energy: -404.061103 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -55.683 tors. eta vs tors. theta energy: -114.275 Dist. restrs. and SS energy: 14.192 (S_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: 121 Temperature: 1.150000 Total energy: -1453.622328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.622328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.667877 (E_RNA) where: Base-Base interactions energy: -1043.483 where: short stacking energy: -417.035 Base-Backbone interact. energy: 2.381 local terms energy: -420.565925 where: bonds (distance) C4'-P energy: -76.971 bonds (distance) P-C4' energy: -66.285 flat angles C4'-P-C4' energy: -90.243 flat angles P-C4'-P energy: -63.759 tors. eta vs tors. theta energy: -123.308 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1380.247671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.247671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.168692 (E_RNA) where: Base-Base interactions energy: -997.732 where: short stacking energy: -395.543 Base-Backbone interact. energy: 0.233 local terms energy: -393.670281 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -69.510 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -106.558 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1344.133685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.133685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.585428 (E_RNA) where: Base-Base interactions energy: -986.798 where: short stacking energy: -401.030 Base-Backbone interact. energy: -2.595 local terms energy: -366.192818 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -70.795 flat angles C4'-P-C4' energy: -81.900 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -109.151 Dist. restrs. and SS energy: 11.452 (S_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: 121 Temperature: 1.300000 Total energy: -1187.251167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.251167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.919701 (E_RNA) where: Base-Base interactions energy: -864.302 where: short stacking energy: -353.773 Base-Backbone interact. energy: -3.314 local terms energy: -345.303792 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: 25.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1239.335082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.335082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.476648 (E_RNA) where: Base-Base interactions energy: -898.021 where: short stacking energy: -353.562 Base-Backbone interact. energy: -0.627 local terms energy: -352.828672 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -94.669 Dist. restrs. and SS energy: 12.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1607.882832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.882832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.583733 (E_RNA) where: Base-Base interactions energy: -1156.460 where: short stacking energy: -461.246 Base-Backbone interact. energy: -1.754 local terms energy: -459.369888 where: bonds (distance) C4'-P energy: -82.721 bonds (distance) P-C4' energy: -81.867 flat angles C4'-P-C4' energy: -93.598 flat angles P-C4'-P energy: -73.100 tors. eta vs tors. theta energy: -128.084 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1585.265375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.265375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.265235 (E_RNA) where: Base-Base interactions energy: -1155.074 where: short stacking energy: -469.855 Base-Backbone interact. energy: -1.494 local terms energy: -440.696601 where: bonds (distance) C4'-P energy: -84.055 bonds (distance) P-C4' energy: -72.423 flat angles C4'-P-C4' energy: -97.728 flat angles P-C4'-P energy: -63.993 tors. eta vs tors. theta energy: -122.498 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1570.580721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.580721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.122384 (E_RNA) where: Base-Base interactions energy: -1148.015 where: short stacking energy: -441.310 Base-Backbone interact. energy: -1.849 local terms energy: -433.258460 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -81.768 flat angles C4'-P-C4' energy: -94.932 flat angles P-C4'-P energy: -62.803 tors. eta vs tors. theta energy: -125.855 Dist. restrs. and SS energy: 12.542 (S_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: 122 Temperature: 1.050000 Total energy: -1487.172410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.172410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.548532 (E_RNA) where: Base-Base interactions energy: -1075.564 where: short stacking energy: -433.141 Base-Backbone interact. energy: 2.021 local terms energy: -429.004928 where: bonds (distance) C4'-P energy: -75.535 bonds (distance) P-C4' energy: -91.446 flat angles C4'-P-C4' energy: -82.729 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -119.597 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1457.988668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.988668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.116505 (E_RNA) where: Base-Base interactions energy: -1042.163 where: short stacking energy: -408.580 Base-Backbone interact. energy: -1.510 local terms energy: -429.442725 where: bonds (distance) C4'-P energy: -82.500 bonds (distance) P-C4' energy: -91.944 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -59.351 tors. eta vs tors. theta energy: -108.801 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: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1430.404802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.404802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.771039 (E_RNA) where: Base-Base interactions energy: -1024.529 where: short stacking energy: -414.568 Base-Backbone interact. energy: -1.088 local terms energy: -412.154850 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -76.095 flat angles C4'-P-C4' energy: -88.875 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -119.866 Dist. restrs. and SS energy: 7.366 (S_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: 122 Temperature: 1.200000 Total energy: -1431.175372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.175372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.059092 (E_RNA) where: Base-Base interactions energy: -1024.429 where: short stacking energy: -421.762 Base-Backbone interact. energy: -2.256 local terms energy: -421.374130 where: bonds (distance) C4'-P energy: -77.301 bonds (distance) P-C4' energy: -72.726 flat angles C4'-P-C4' energy: -91.210 flat angles P-C4'-P energy: -62.799 tors. eta vs tors. theta energy: -117.338 Dist. restrs. and SS energy: 16.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1340.690031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.690031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.116634 (E_RNA) where: Base-Base interactions energy: -950.603 where: short stacking energy: -390.506 Base-Backbone interact. energy: -1.523 local terms energy: -400.990615 where: bonds (distance) C4'-P energy: -76.335 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -93.852 flat angles P-C4'-P energy: -60.254 tors. eta vs tors. theta energy: -104.097 Dist. restrs. and SS energy: 12.427 (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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1252.698924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.698924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.559292 (E_RNA) where: Base-Base interactions energy: -926.730 where: short stacking energy: -368.453 Base-Backbone interact. energy: 0.497 local terms energy: -340.325813 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -74.125 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -105.593 Dist. restrs. and SS energy: 13.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1148.751473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.751473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.060805 (E_RNA) where: Base-Base interactions energy: -848.884 where: short stacking energy: -351.019 Base-Backbone interact. energy: 2.963 local terms energy: -332.140035 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 29.309 (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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1605.874883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.874883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.732871 (E_RNA) where: Base-Base interactions energy: -1156.721 where: short stacking energy: -468.642 Base-Backbone interact. energy: -1.621 local terms energy: -458.391116 where: bonds (distance) C4'-P energy: -88.518 bonds (distance) P-C4' energy: -83.257 flat angles C4'-P-C4' energy: -95.024 flat angles P-C4'-P energy: -63.369 tors. eta vs tors. theta energy: -128.223 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1579.644846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.644846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.111406 (E_RNA) where: Base-Base interactions energy: -1128.792 where: short stacking energy: -460.106 Base-Backbone interact. energy: -2.172 local terms energy: -458.147807 where: bonds (distance) C4'-P energy: -77.526 bonds (distance) P-C4' energy: -87.818 flat angles C4'-P-C4' energy: -101.053 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -125.990 Dist. restrs. and SS energy: 9.467 (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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1553.437713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.437713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.947141 (E_RNA) where: Base-Base interactions energy: -1102.775 where: short stacking energy: -435.817 Base-Backbone interact. energy: 0.200 local terms energy: -457.372753 where: bonds (distance) C4'-P energy: -75.231 bonds (distance) P-C4' energy: -89.108 flat angles C4'-P-C4' energy: -98.652 flat angles P-C4'-P energy: -71.408 tors. eta vs tors. theta energy: -122.974 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1496.108398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.108398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.838067 (E_RNA) where: Base-Base interactions energy: -1072.956 where: short stacking energy: -412.982 Base-Backbone interact. energy: -2.417 local terms energy: -436.465620 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -91.620 flat angles C4'-P-C4' energy: -101.803 flat angles P-C4'-P energy: -56.125 tors. eta vs tors. theta energy: -110.741 Dist. restrs. and SS energy: 15.730 (S_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: 123 Temperature: 1.100000 Total energy: -1477.290436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.290436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.545413 (E_RNA) where: Base-Base interactions energy: -1050.764 where: short stacking energy: -434.736 Base-Backbone interact. energy: -2.492 local terms energy: -440.289296 where: bonds (distance) C4'-P energy: -86.664 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -92.632 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -120.716 Dist. restrs. and SS energy: 16.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1424.856293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.856293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.810127 (E_RNA) where: Base-Base interactions energy: -1025.745 where: short stacking energy: -422.474 Base-Backbone interact. energy: -3.123 local terms energy: -409.941822 where: bonds (distance) C4'-P energy: -83.154 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -84.725 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -119.146 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1391.073742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.073742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.050381 (E_RNA) where: Base-Base interactions energy: -1013.322 where: short stacking energy: -406.958 Base-Backbone interact. energy: 3.616 local terms energy: -387.344477 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -85.037 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -105.667 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1338.319886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.319886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.426028 (E_RNA) where: Base-Base interactions energy: -994.823 where: short stacking energy: -404.156 Base-Backbone interact. energy: -0.642 local terms energy: -356.960408 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -88.807 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -104.886 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1251.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.704069 (E_RNA) where: Base-Base interactions energy: -918.989 where: short stacking energy: -376.591 Base-Backbone interact. energy: -2.638 local terms energy: -343.076767 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -70.815 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -96.565 Dist. restrs. and SS energy: 13.227 (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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1167.801307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.801307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.064668 (E_RNA) where: Base-Base interactions energy: -859.761 where: short stacking energy: -338.956 Base-Backbone interact. energy: 1.327 local terms energy: -323.630951 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -57.453 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 14.263 (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: 124 Temperature: 0.900000 Total energy: -1621.111417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.111417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.444125 (E_RNA) where: Base-Base interactions energy: -1154.143 where: short stacking energy: -459.404 Base-Backbone interact. energy: 0.953 local terms energy: -478.253345 where: bonds (distance) C4'-P energy: -87.945 bonds (distance) P-C4' energy: -88.033 flat angles C4'-P-C4' energy: -99.806 flat angles P-C4'-P energy: -68.786 tors. eta vs tors. theta energy: -133.684 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1586.130391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.130391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.326758 (E_RNA) where: Base-Base interactions energy: -1147.881 where: short stacking energy: -469.332 Base-Backbone interact. energy: 0.207 local terms energy: -444.652238 where: bonds (distance) C4'-P energy: -74.017 bonds (distance) P-C4' energy: -87.025 flat angles C4'-P-C4' energy: -97.298 flat angles P-C4'-P energy: -61.009 tors. eta vs tors. theta energy: -125.304 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1556.142089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.142089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.795844 (E_RNA) where: Base-Base interactions energy: -1144.045 where: short stacking energy: -462.052 Base-Backbone interact. energy: -3.578 local terms energy: -414.172990 where: bonds (distance) C4'-P energy: -70.786 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -90.104 flat angles P-C4'-P energy: -57.321 tors. eta vs tors. theta energy: -129.174 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1524.186208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.186208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.390421 (E_RNA) where: Base-Base interactions energy: -1091.255 where: short stacking energy: -443.631 Base-Backbone interact. energy: -1.717 local terms energy: -441.418113 where: bonds (distance) C4'-P energy: -73.174 bonds (distance) P-C4' energy: -78.927 flat angles C4'-P-C4' energy: -94.013 flat angles P-C4'-P energy: -65.476 tors. eta vs tors. theta energy: -129.828 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1470.157104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.157104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.346038 (E_RNA) where: Base-Base interactions energy: -1060.854 where: short stacking energy: -442.130 Base-Backbone interact. energy: -2.076 local terms energy: -421.415927 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -88.091 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -130.988 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1391.017174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.017174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.292348 (E_RNA) where: Base-Base interactions energy: -993.786 where: short stacking energy: -409.021 Base-Backbone interact. energy: -1.543 local terms energy: -412.963717 where: bonds (distance) C4'-P energy: -69.864 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -115.324 Dist. restrs. and SS energy: 17.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1385.306281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.306281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.741327 (E_RNA) where: Base-Base interactions energy: -999.982 where: short stacking energy: -422.752 Base-Backbone interact. energy: -0.976 local terms energy: -393.782830 where: bonds (distance) C4'-P energy: -69.459 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -93.988 flat angles P-C4'-P energy: -52.453 tors. eta vs tors. theta energy: -117.079 Dist. restrs. and SS energy: 9.435 (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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1347.063939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.063939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.982613 (E_RNA) where: Base-Base interactions energy: -976.381 where: short stacking energy: -367.849 Base-Backbone interact. energy: -0.371 local terms energy: -381.230123 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -70.680 flat angles C4'-P-C4' energy: -91.814 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -107.813 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1246.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.292217 (E_RNA) where: Base-Base interactions energy: -902.837 where: short stacking energy: -350.609 Base-Backbone interact. energy: -2.120 local terms energy: -359.335882 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -69.484 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -94.927 Dist. restrs. and SS energy: 18.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1176.399654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.399654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.154216 (E_RNA) where: Base-Base interactions energy: -863.953 where: short stacking energy: -337.317 Base-Backbone interact. energy: 6.134 local terms energy: -342.334875 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -71.849 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -93.357 Dist. restrs. and SS energy: 23.755 (S_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: 125 Temperature: 0.900000 Total energy: -1607.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.114584 (E_RNA) where: Base-Base interactions energy: -1169.885 where: short stacking energy: -476.342 Base-Backbone interact. energy: -4.663 local terms energy: -438.566069 where: bonds (distance) C4'-P energy: -73.234 bonds (distance) P-C4' energy: -76.105 flat angles C4'-P-C4' energy: -97.031 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -135.132 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1571.755710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.755710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.274239 (E_RNA) where: Base-Base interactions energy: -1132.110 where: short stacking energy: -454.454 Base-Backbone interact. energy: -0.139 local terms energy: -449.025438 where: bonds (distance) C4'-P energy: -84.823 bonds (distance) P-C4' energy: -78.970 flat angles C4'-P-C4' energy: -96.290 flat angles P-C4'-P energy: -61.079 tors. eta vs tors. theta energy: -127.863 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1543.082442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.082442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.827151 (E_RNA) where: Base-Base interactions energy: -1109.614 where: short stacking energy: -466.118 Base-Backbone interact. energy: -4.888 local terms energy: -441.325500 where: bonds (distance) C4'-P energy: -85.718 bonds (distance) P-C4' energy: -71.301 flat angles C4'-P-C4' energy: -91.582 flat angles P-C4'-P energy: -70.733 tors. eta vs tors. theta energy: -121.993 Dist. restrs. and SS energy: 12.745 (S_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: 125 Temperature: 1.050000 Total energy: -1515.493819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.493819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.221992 (E_RNA) where: Base-Base interactions energy: -1086.601 where: short stacking energy: -425.878 Base-Backbone interact. energy: -1.370 local terms energy: -434.251128 where: bonds (distance) C4'-P energy: -71.682 bonds (distance) P-C4' energy: -84.793 flat angles C4'-P-C4' energy: -98.826 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -123.927 Dist. restrs. and SS energy: 6.728 (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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1485.871244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.871244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.665706 (E_RNA) where: Base-Base interactions energy: -1077.374 where: short stacking energy: -428.967 Base-Backbone interact. energy: 2.870 local terms energy: -421.161235 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -79.807 flat angles C4'-P-C4' energy: -88.005 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -121.456 Dist. restrs. and SS energy: 9.794 (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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1430.990068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.990068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.717447 (E_RNA) where: Base-Base interactions energy: -1031.579 where: short stacking energy: -414.981 Base-Backbone interact. energy: -1.622 local terms energy: -403.516609 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -75.714 flat angles C4'-P-C4' energy: -87.577 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -109.042 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1396.288920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.288920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.898040 (E_RNA) where: Base-Base interactions energy: -1030.968 where: short stacking energy: -405.554 Base-Backbone interact. energy: -0.454 local terms energy: -381.476534 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -82.964 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -119.497 Dist. restrs. and SS energy: 16.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1343.455615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.455615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.436890 (E_RNA) where: Base-Base interactions energy: -984.258 where: short stacking energy: -383.986 Base-Backbone interact. energy: -3.595 local terms energy: -364.583870 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -99.340 Dist. restrs. and SS energy: 8.981 (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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1257.697653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.697653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.384824 (E_RNA) where: Base-Base interactions energy: -924.307 where: short stacking energy: -358.558 Base-Backbone interact. energy: -1.279 local terms energy: -347.798796 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -88.251 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -87.990 Dist. restrs. and SS energy: 15.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1170.203399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.203399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.031409 (E_RNA) where: Base-Base interactions energy: -835.050 where: short stacking energy: -332.395 Base-Backbone interact. energy: 3.969 local terms energy: -362.949672 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -72.822 flat angles C4'-P-C4' energy: -88.892 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -83.170 Dist. restrs. and SS energy: 23.828 (S_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: 126 Temperature: 0.900000 Total energy: -1623.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.446212 (E_RNA) where: Base-Base interactions energy: -1168.267 where: short stacking energy: -469.659 Base-Backbone interact. energy: -2.110 local terms energy: -458.069187 where: bonds (distance) C4'-P energy: -81.037 bonds (distance) P-C4' energy: -87.893 flat angles C4'-P-C4' energy: -101.800 flat angles P-C4'-P energy: -60.690 tors. eta vs tors. theta energy: -126.649 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1568.795879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.795879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.898650 (E_RNA) where: Base-Base interactions energy: -1123.483 where: short stacking energy: -465.936 Base-Backbone interact. energy: -4.644 local terms energy: -450.772326 where: bonds (distance) C4'-P energy: -79.513 bonds (distance) P-C4' energy: -80.782 flat angles C4'-P-C4' energy: -93.619 flat angles P-C4'-P energy: -65.034 tors. eta vs tors. theta energy: -131.823 Dist. restrs. and SS energy: 10.103 (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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1529.678174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.678174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.314238 (E_RNA) where: Base-Base interactions energy: -1090.635 where: short stacking energy: -452.022 Base-Backbone interact. energy: 0.507 local terms energy: -447.187129 where: bonds (distance) C4'-P energy: -81.213 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -94.546 flat angles P-C4'-P energy: -70.916 tors. eta vs tors. theta energy: -121.801 Dist. restrs. and SS energy: 7.636 (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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1502.506545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.506545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.659326 (E_RNA) where: Base-Base interactions energy: -1076.553 where: short stacking energy: -441.399 Base-Backbone interact. energy: -1.822 local terms energy: -431.284288 where: bonds (distance) C4'-P energy: -69.818 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -97.577 flat angles P-C4'-P energy: -69.542 tors. eta vs tors. theta energy: -121.222 Dist. restrs. and SS energy: 7.153 (S_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: -1456.751512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.751512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.150859 (E_RNA) where: Base-Base interactions energy: -1048.679 where: short stacking energy: -445.123 Base-Backbone interact. energy: -1.105 local terms energy: -421.366405 where: bonds (distance) C4'-P energy: -71.452 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -97.492 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -123.764 Dist. restrs. and SS energy: 14.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1461.309881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.309881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.876436 (E_RNA) where: Base-Base interactions energy: -1067.939 where: short stacking energy: -418.753 Base-Backbone interact. energy: -1.295 local terms energy: -405.643184 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -80.358 flat angles C4'-P-C4' energy: -83.064 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -128.949 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1381.615703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.615703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.794694 (E_RNA) where: Base-Base interactions energy: -1020.119 where: short stacking energy: -414.943 Base-Backbone interact. energy: -1.472 local terms energy: -367.204662 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -117.810 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1336.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.873681 (E_RNA) where: Base-Base interactions energy: -957.275 where: short stacking energy: -377.018 Base-Backbone interact. energy: -4.077 local terms energy: -384.521766 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -60.903 tors. eta vs tors. theta energy: -108.614 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1256.773186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.773186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.007597 (E_RNA) where: Base-Base interactions energy: -930.325 where: short stacking energy: -359.072 Base-Backbone interact. energy: 2.665 local terms energy: -348.347859 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -91.999 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -85.831 Dist. restrs. and SS energy: 19.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1145.983287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.983287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.847477 (E_RNA) where: Base-Base interactions energy: -831.749 where: short stacking energy: -326.502 Base-Backbone interact. energy: -1.827 local terms energy: -329.271647 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -81.797 Dist. restrs. and SS energy: 16.864 (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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1624.814352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.814352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.648131 (E_RNA) where: Base-Base interactions energy: -1173.501 where: short stacking energy: -473.039 Base-Backbone interact. energy: -2.125 local terms energy: -453.022665 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -83.531 flat angles C4'-P-C4' energy: -90.502 flat angles P-C4'-P energy: -70.412 tors. eta vs tors. theta energy: -132.393 Dist. restrs. and SS energy: 3.834 (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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1564.066016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.066016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.915505 (E_RNA) where: Base-Base interactions energy: -1092.109 where: short stacking energy: -459.780 Base-Backbone interact. energy: -1.120 local terms energy: -476.686668 where: bonds (distance) C4'-P energy: -86.077 bonds (distance) P-C4' energy: -92.437 flat angles C4'-P-C4' energy: -101.615 flat angles P-C4'-P energy: -70.513 tors. eta vs tors. theta energy: -126.045 Dist. restrs. and SS energy: 5.849 (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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1527.084596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.001956 (E_RNA) where: Base-Base interactions energy: -1103.149 where: short stacking energy: -442.687 Base-Backbone interact. energy: 0.026 local terms energy: -431.878878 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -81.172 flat angles C4'-P-C4' energy: -89.894 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -125.566 Dist. restrs. and SS energy: 7.917 (S_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: 127 Temperature: 1.050000 Total energy: -1511.402802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.402802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.276963 (E_RNA) where: Base-Base interactions energy: -1080.447 where: short stacking energy: -431.855 Base-Backbone interact. energy: 0.472 local terms energy: -436.301843 where: bonds (distance) C4'-P energy: -82.397 bonds (distance) P-C4' energy: -86.653 flat angles C4'-P-C4' energy: -86.821 flat angles P-C4'-P energy: -58.702 tors. eta vs tors. theta energy: -121.729 Dist. restrs. and SS energy: 4.874 (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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1472.954337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.954337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.339635 (E_RNA) where: Base-Base interactions energy: -1048.533 where: short stacking energy: -423.005 Base-Backbone interact. energy: -1.808 local terms energy: -430.998892 where: bonds (distance) C4'-P energy: -73.062 bonds (distance) P-C4' energy: -91.804 flat angles C4'-P-C4' energy: -94.115 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -118.065 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1472.022374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.022374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.032022 (E_RNA) where: Base-Base interactions energy: -1064.374 where: short stacking energy: -416.930 Base-Backbone interact. energy: -1.104 local terms energy: -417.554191 where: bonds (distance) C4'-P energy: -75.129 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -90.808 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -118.980 Dist. restrs. and SS energy: 11.010 (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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1380.454676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.454676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.129850 (E_RNA) where: Base-Base interactions energy: -1007.000 where: short stacking energy: -413.022 Base-Backbone interact. energy: 3.579 local terms energy: -387.708699 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -85.702 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -111.955 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1261.679869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.679869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.634331 (E_RNA) where: Base-Base interactions energy: -907.559 where: short stacking energy: -353.529 Base-Backbone interact. energy: 1.240 local terms energy: -370.315933 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -72.756 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -102.181 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1337.860923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.860923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.174782 (E_RNA) where: Base-Base interactions energy: -984.771 where: short stacking energy: -413.387 Base-Backbone interact. energy: -4.133 local terms energy: -365.271119 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -86.483 flat angles P-C4'-P energy: -55.791 tors. eta vs tors. theta energy: -116.527 Dist. restrs. and SS energy: 16.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1153.766643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.766643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.063064 (E_RNA) where: Base-Base interactions energy: -856.925 where: short stacking energy: -326.851 Base-Backbone interact. energy: -2.708 local terms energy: -310.430052 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -79.499 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1598.909509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.909509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.023511 (E_RNA) where: Base-Base interactions energy: -1136.620 where: short stacking energy: -451.608 Base-Backbone interact. energy: -3.217 local terms energy: -463.186314 where: bonds (distance) C4'-P energy: -90.492 bonds (distance) P-C4' energy: -87.936 flat angles C4'-P-C4' energy: -96.788 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -122.936 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1584.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.788340 (E_RNA) where: Base-Base interactions energy: -1138.049 where: short stacking energy: -472.528 Base-Backbone interact. energy: -1.828 local terms energy: -453.911406 where: bonds (distance) C4'-P energy: -68.125 bonds (distance) P-C4' energy: -87.372 flat angles C4'-P-C4' energy: -98.753 flat angles P-C4'-P energy: -67.603 tors. eta vs tors. theta energy: -132.057 Dist. restrs. and SS energy: 8.959 (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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1545.222577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.222577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.092930 (E_RNA) where: Base-Base interactions energy: -1121.339 where: short stacking energy: -438.452 Base-Backbone interact. energy: -2.808 local terms energy: -431.946735 where: bonds (distance) C4'-P energy: -80.283 bonds (distance) P-C4' energy: -79.087 flat angles C4'-P-C4' energy: -92.164 flat angles P-C4'-P energy: -60.484 tors. eta vs tors. theta energy: -119.928 Dist. restrs. and SS energy: 10.870 (S_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: 128 Temperature: 1.050000 Total energy: -1489.232684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.232684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.158642 (E_RNA) where: Base-Base interactions energy: -1057.123 where: short stacking energy: -418.494 Base-Backbone interact. energy: -0.927 local terms energy: -439.108653 where: bonds (distance) C4'-P energy: -80.788 bonds (distance) P-C4' energy: -82.562 flat angles C4'-P-C4' energy: -90.824 flat angles P-C4'-P energy: -62.878 tors. eta vs tors. theta energy: -122.057 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1457.465800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.465800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.164713 (E_RNA) where: Base-Base interactions energy: -1059.108 where: short stacking energy: -431.365 Base-Backbone interact. energy: 0.922 local terms energy: -420.978894 where: bonds (distance) C4'-P energy: -87.861 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -90.731 flat angles P-C4'-P energy: -58.192 tors. eta vs tors. theta energy: -120.899 Dist. restrs. and SS energy: 21.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1412.321488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.321488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.355349 (E_RNA) where: Base-Base interactions energy: -1039.629 where: short stacking energy: -411.504 Base-Backbone interact. energy: 1.610 local terms energy: -389.336769 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -76.297 flat angles C4'-P-C4' energy: -91.271 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -105.986 Dist. restrs. and SS energy: 15.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1406.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.392500 (E_RNA) where: Base-Base interactions energy: -1024.467 where: short stacking energy: -421.408 Base-Backbone interact. energy: 1.384 local terms energy: -395.310243 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -72.644 flat angles C4'-P-C4' energy: -80.229 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -116.226 Dist. restrs. and SS energy: 12.140 (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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1301.136123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.136123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.101393 (E_RNA) where: Base-Base interactions energy: -933.435 where: short stacking energy: -359.082 Base-Backbone interact. energy: 2.391 local terms energy: -380.057291 where: bonds (distance) C4'-P energy: -73.365 bonds (distance) P-C4' energy: -79.576 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -95.868 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1314.893924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.893924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.655533 (E_RNA) where: Base-Base interactions energy: -988.392 where: short stacking energy: -394.111 Base-Backbone interact. energy: 1.056 local terms energy: -344.319314 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -106.249 Dist. restrs. and SS energy: 16.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1198.356463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.356463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.565741 (E_RNA) where: Base-Base interactions energy: -891.350 where: short stacking energy: -349.742 Base-Backbone interact. energy: -0.890 local terms energy: -330.326016 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -76.094 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: 24.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1590.171073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.171073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.561523 (E_RNA) where: Base-Base interactions energy: -1125.930 where: short stacking energy: -451.279 Base-Backbone interact. energy: -1.823 local terms energy: -466.809040 where: bonds (distance) C4'-P energy: -94.217 bonds (distance) P-C4' energy: -93.737 flat angles C4'-P-C4' energy: -91.364 flat angles P-C4'-P energy: -60.565 tors. eta vs tors. theta energy: -126.927 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1576.760487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.760487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.072644 (E_RNA) where: Base-Base interactions energy: -1122.691 where: short stacking energy: -469.226 Base-Backbone interact. energy: -0.245 local terms energy: -461.136979 where: bonds (distance) C4'-P energy: -77.140 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -90.297 flat angles P-C4'-P energy: -81.781 tors. eta vs tors. theta energy: -133.388 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1518.051682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.051682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.842037 (E_RNA) where: Base-Base interactions energy: -1104.361 where: short stacking energy: -432.774 Base-Backbone interact. energy: -1.652 local terms energy: -417.828756 where: bonds (distance) C4'-P energy: -70.310 bonds (distance) P-C4' energy: -78.752 flat angles C4'-P-C4' energy: -87.128 flat angles P-C4'-P energy: -60.655 tors. eta vs tors. theta energy: -120.983 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1501.402931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.402931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.183647 (E_RNA) where: Base-Base interactions energy: -1091.143 where: short stacking energy: -450.345 Base-Backbone interact. energy: -2.150 local terms energy: -426.890966 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -80.203 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -131.679 Dist. restrs. and SS energy: 18.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1448.300707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.300707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.436780 (E_RNA) where: Base-Base interactions energy: -1041.848 where: short stacking energy: -407.983 Base-Backbone interact. energy: -0.433 local terms energy: -410.155497 where: bonds (distance) C4'-P energy: -81.262 bonds (distance) P-C4' energy: -75.058 flat angles C4'-P-C4' energy: -93.298 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -106.300 Dist. restrs. and SS energy: 4.136 (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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1413.782273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.782273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.222590 (E_RNA) where: Base-Base interactions energy: -1008.426 where: short stacking energy: -402.969 Base-Backbone interact. energy: -2.039 local terms energy: -410.757441 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -80.433 flat angles C4'-P-C4' energy: -89.995 flat angles P-C4'-P energy: -60.547 tors. eta vs tors. theta energy: -110.353 Dist. restrs. and SS energy: 7.440 (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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1413.527929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.527929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.640469 (E_RNA) where: Base-Base interactions energy: -1017.828 where: short stacking energy: -411.893 Base-Backbone interact. energy: -2.248 local terms energy: -405.564421 where: bonds (distance) C4'-P energy: -70.956 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -88.584 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -125.957 Dist. restrs. and SS energy: 12.113 (S_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: 129 Temperature: 1.250000 Total energy: -1303.285204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.285204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.350118 (E_RNA) where: Base-Base interactions energy: -974.102 where: short stacking energy: -394.289 Base-Backbone interact. energy: 2.216 local terms energy: -355.464346 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -65.157 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -104.936 Dist. restrs. and SS energy: 24.065 (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: 129 Temperature: 1.300000 Total energy: -1323.538851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.538851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.705110 (E_RNA) where: Base-Base interactions energy: -959.442 where: short stacking energy: -376.261 Base-Backbone interact. energy: -1.529 local terms energy: -382.734261 where: bonds (distance) C4'-P energy: -67.086 bonds (distance) P-C4' energy: -72.202 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -100.053 Dist. restrs. and SS energy: 20.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1203.268659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.268659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.185362 (E_RNA) where: Base-Base interactions energy: -886.911 where: short stacking energy: -350.903 Base-Backbone interact. energy: 2.576 local terms energy: -335.849496 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 16.917 (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: 130 Temperature: 0.900000 Total energy: -1606.812470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.812470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.338055 (E_RNA) where: Base-Base interactions energy: -1149.467 where: short stacking energy: -470.294 Base-Backbone interact. energy: -1.059 local terms energy: -462.812105 where: bonds (distance) C4'-P energy: -83.537 bonds (distance) P-C4' energy: -83.041 flat angles C4'-P-C4' energy: -100.840 flat angles P-C4'-P energy: -57.206 tors. eta vs tors. theta energy: -138.187 Dist. restrs. and SS energy: 6.526 (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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1563.153578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.153578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.284447 (E_RNA) where: Base-Base interactions energy: -1126.520 where: short stacking energy: -454.482 Base-Backbone interact. energy: -0.031 local terms energy: -445.733284 where: bonds (distance) C4'-P energy: -91.567 bonds (distance) P-C4' energy: -74.665 flat angles C4'-P-C4' energy: -97.823 flat angles P-C4'-P energy: -61.033 tors. eta vs tors. theta energy: -120.647 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1544.489137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.489137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.500160 (E_RNA) where: Base-Base interactions energy: -1134.107 where: short stacking energy: -452.564 Base-Backbone interact. energy: 4.740 local terms energy: -425.132957 where: bonds (distance) C4'-P energy: -68.926 bonds (distance) P-C4' energy: -87.619 flat angles C4'-P-C4' energy: -88.701 flat angles P-C4'-P energy: -60.449 tors. eta vs tors. theta energy: -119.437 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1512.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.260170 (E_RNA) where: Base-Base interactions energy: -1102.658 where: short stacking energy: -449.343 Base-Backbone interact. energy: -1.137 local terms energy: -428.465154 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -79.774 flat angles C4'-P-C4' energy: -93.842 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -127.397 Dist. restrs. and SS energy: 20.176 (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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1423.319253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.319253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.924808 (E_RNA) where: Base-Base interactions energy: -1030.110 where: short stacking energy: -431.329 Base-Backbone interact. energy: -1.390 local terms energy: -400.425026 where: bonds (distance) C4'-P energy: -86.156 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -54.466 tors. eta vs tors. theta energy: -115.634 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1431.898741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.898741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.388874 (E_RNA) where: Base-Base interactions energy: -1017.509 where: short stacking energy: -414.826 Base-Backbone interact. energy: -1.732 local terms energy: -422.147883 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -83.921 flat angles C4'-P-C4' energy: -89.127 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -116.659 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1362.722621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.722621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.099346 (E_RNA) where: Base-Base interactions energy: -996.266 where: short stacking energy: -417.205 Base-Backbone interact. energy: -1.557 local terms energy: -379.276177 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -80.176 flat angles C4'-P-C4' energy: -86.825 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -109.868 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1284.133736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.068991 (E_RNA) where: Base-Base interactions energy: -923.788 where: short stacking energy: -375.876 Base-Backbone interact. energy: -1.688 local terms energy: -380.593091 where: bonds (distance) C4'-P energy: -68.626 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -98.646 Dist. restrs. and SS energy: 21.935 (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: 130 Temperature: 1.300000 Total energy: -1284.414501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.414501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.073626 (E_RNA) where: Base-Base interactions energy: -959.494 where: short stacking energy: -372.344 Base-Backbone interact. energy: -1.450 local terms energy: -343.129676 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -108.827 Dist. restrs. and SS energy: 19.659 (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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1200.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.880650 (E_RNA) where: Base-Base interactions energy: -869.541 where: short stacking energy: -343.885 Base-Backbone interact. energy: 3.256 local terms energy: -346.595405 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -87.388 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -86.250 Dist. restrs. and SS energy: 12.742 (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: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1619.055306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.055306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.052561 (E_RNA) where: Base-Base interactions energy: -1163.984 where: short stacking energy: -472.770 Base-Backbone interact. energy: 0.937 local terms energy: -462.006014 where: bonds (distance) C4'-P energy: -90.982 bonds (distance) P-C4' energy: -86.758 flat angles C4'-P-C4' energy: -93.952 flat angles P-C4'-P energy: -61.358 tors. eta vs tors. theta energy: -128.956 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1575.660124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.660124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.948178 (E_RNA) where: Base-Base interactions energy: -1136.159 where: short stacking energy: -454.022 Base-Backbone interact. energy: -2.306 local terms energy: -446.483466 where: bonds (distance) C4'-P energy: -80.630 bonds (distance) P-C4' energy: -86.128 flat angles C4'-P-C4' energy: -95.604 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -121.704 Dist. restrs. and SS energy: 9.288 (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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1561.921223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.921223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.662407 (E_RNA) where: Base-Base interactions energy: -1120.056 where: short stacking energy: -443.518 Base-Backbone interact. energy: -2.280 local terms energy: -444.326196 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -84.693 flat angles C4'-P-C4' energy: -90.797 flat angles P-C4'-P energy: -65.038 tors. eta vs tors. theta energy: -129.634 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1508.711379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.711379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.022003 (E_RNA) where: Base-Base interactions energy: -1094.149 where: short stacking energy: -432.086 Base-Backbone interact. energy: -1.518 local terms energy: -430.355085 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -78.938 flat angles C4'-P-C4' energy: -98.110 flat angles P-C4'-P energy: -61.238 tors. eta vs tors. theta energy: -119.593 Dist. restrs. and SS energy: 17.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1460.888249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.888249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.254078 (E_RNA) where: Base-Base interactions energy: -1041.705 where: short stacking energy: -410.774 Base-Backbone interact. energy: 0.735 local terms energy: -426.284378 where: bonds (distance) C4'-P energy: -73.377 bonds (distance) P-C4' energy: -88.264 flat angles C4'-P-C4' energy: -88.026 flat angles P-C4'-P energy: -66.157 tors. eta vs tors. theta energy: -110.461 Dist. restrs. and SS energy: 6.366 (S_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: 131 Temperature: 1.150000 Total energy: -1427.524892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.524892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.579557 (E_RNA) where: Base-Base interactions energy: -1033.166 where: short stacking energy: -413.298 Base-Backbone interact. energy: -1.830 local terms energy: -399.583002 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -119.452 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1381.807358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.807358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.583163 (E_RNA) where: Base-Base interactions energy: -992.105 where: short stacking energy: -410.153 Base-Backbone interact. energy: -2.122 local terms energy: -398.356255 where: bonds (distance) C4'-P energy: -73.461 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -85.995 flat angles P-C4'-P energy: -59.386 tors. eta vs tors. theta energy: -109.788 Dist. restrs. and SS energy: 10.776 (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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1314.638172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.638172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.776347 (E_RNA) where: Base-Base interactions energy: -938.066 where: short stacking energy: -385.902 Base-Backbone interact. energy: -1.081 local terms energy: -389.629647 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -89.870 flat angles C4'-P-C4' energy: -81.797 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -104.524 Dist. restrs. and SS energy: 14.138 (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: 131 Temperature: 1.300000 Total energy: -1231.849197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.849197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.525783 (E_RNA) where: Base-Base interactions energy: -914.492 where: short stacking energy: -374.369 Base-Backbone interact. energy: 1.236 local terms energy: -343.269995 where: bonds (distance) C4'-P energy: -70.510 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -96.996 Dist. restrs. and SS energy: 24.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1240.769161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.769161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.874387 (E_RNA) where: Base-Base interactions energy: -888.765 where: short stacking energy: -345.253 Base-Backbone interact. energy: -2.449 local terms energy: -367.660350 where: bonds (distance) C4'-P energy: -81.155 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -97.224 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1596.120192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.120192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.011765 (E_RNA) where: Base-Base interactions energy: -1151.363 where: short stacking energy: -471.226 Base-Backbone interact. energy: 0.859 local terms energy: -453.507739 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -99.270 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -132.965 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1574.380154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.380154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.909835 (E_RNA) where: Base-Base interactions energy: -1121.425 where: short stacking energy: -460.696 Base-Backbone interact. energy: -1.770 local terms energy: -460.714928 where: bonds (distance) C4'-P energy: -86.884 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -96.454 flat angles P-C4'-P energy: -61.882 tors. eta vs tors. theta energy: -126.740 Dist. restrs. and SS energy: 9.530 (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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1536.846610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.846610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.781025 (E_RNA) where: Base-Base interactions energy: -1112.902 where: short stacking energy: -463.682 Base-Backbone interact. energy: -0.712 local terms energy: -440.166814 where: bonds (distance) C4'-P energy: -80.712 bonds (distance) P-C4' energy: -79.713 flat angles C4'-P-C4' energy: -94.399 flat angles P-C4'-P energy: -57.224 tors. eta vs tors. theta energy: -128.119 Dist. restrs. and SS energy: 16.934 (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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1520.249556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.249556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.386687 (E_RNA) where: Base-Base interactions energy: -1077.730 where: short stacking energy: -433.748 Base-Backbone interact. energy: 3.302 local terms energy: -454.959207 where: bonds (distance) C4'-P energy: -82.038 bonds (distance) P-C4' energy: -79.718 flat angles C4'-P-C4' energy: -102.243 flat angles P-C4'-P energy: -70.125 tors. eta vs tors. theta energy: -120.835 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1471.633349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.633349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.419747 (E_RNA) where: Base-Base interactions energy: -1062.708 where: short stacking energy: -425.912 Base-Backbone interact. energy: -1.455 local terms energy: -413.257024 where: bonds (distance) C4'-P energy: -74.937 bonds (distance) P-C4' energy: -73.417 flat angles C4'-P-C4' energy: -89.300 flat angles P-C4'-P energy: -52.426 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1447.154816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.154816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.648886 (E_RNA) where: Base-Base interactions energy: -1039.869 where: short stacking energy: -412.864 Base-Backbone interact. energy: 2.280 local terms energy: -416.060011 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -83.956 flat angles C4'-P-C4' energy: -88.478 flat angles P-C4'-P energy: -61.006 tors. eta vs tors. theta energy: -117.672 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1367.871666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.871666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.085533 (E_RNA) where: Base-Base interactions energy: -995.432 where: short stacking energy: -396.840 Base-Backbone interact. energy: -0.791 local terms energy: -394.862360 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -87.689 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -114.221 Dist. restrs. and SS energy: 23.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1335.530859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.530859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.838561 (E_RNA) where: Base-Base interactions energy: -966.857 where: short stacking energy: -371.666 Base-Backbone interact. energy: -1.199 local terms energy: -378.782745 where: bonds (distance) C4'-P energy: -74.369 bonds (distance) P-C4' energy: -73.270 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -104.399 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: 132 Temperature: 1.300000 Total energy: -1283.487265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.487265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.693258 (E_RNA) where: Base-Base interactions energy: -944.098 where: short stacking energy: -397.843 Base-Backbone interact. energy: -0.964 local terms energy: -354.631200 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -102.741 Dist. restrs. and SS energy: 16.206 (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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1193.871312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.871312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.903195 (E_RNA) where: Base-Base interactions energy: -874.030 where: short stacking energy: -358.103 Base-Backbone interact. energy: 1.494 local terms energy: -357.367338 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -82.937 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -95.677 Dist. restrs. and SS energy: 36.032 (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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1599.856236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.856236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.337916 (E_RNA) where: Base-Base interactions energy: -1139.253 where: short stacking energy: -449.293 Base-Backbone interact. energy: -2.604 local terms energy: -467.480925 where: bonds (distance) C4'-P energy: -91.230 bonds (distance) P-C4' energy: -95.992 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -126.339 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1585.164901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.164901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.371472 (E_RNA) where: Base-Base interactions energy: -1129.128 where: short stacking energy: -451.836 Base-Backbone interact. energy: -2.428 local terms energy: -462.815154 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -97.506 flat angles C4'-P-C4' energy: -96.577 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -130.714 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1523.235159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.235159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.015568 (E_RNA) where: Base-Base interactions energy: -1105.595 where: short stacking energy: -461.330 Base-Backbone interact. energy: -2.251 local terms energy: -429.169301 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -81.225 flat angles C4'-P-C4' energy: -94.227 flat angles P-C4'-P energy: -63.424 tors. eta vs tors. theta energy: -127.775 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1530.092926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.092926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.508457 (E_RNA) where: Base-Base interactions energy: -1108.296 where: short stacking energy: -447.909 Base-Backbone interact. energy: -2.293 local terms energy: -426.920128 where: bonds (distance) C4'-P energy: -75.283 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -94.038 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -123.205 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1477.893693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.893693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.977906 (E_RNA) where: Base-Base interactions energy: -1061.247 where: short stacking energy: -428.229 Base-Backbone interact. energy: -0.323 local terms energy: -422.407503 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -80.094 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -60.722 tors. eta vs tors. theta energy: -118.299 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1467.222460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.222460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.864933 (E_RNA) where: Base-Base interactions energy: -1041.212 where: short stacking energy: -433.339 Base-Backbone interact. energy: 1.564 local terms energy: -440.216797 where: bonds (distance) C4'-P energy: -84.046 bonds (distance) P-C4' energy: -75.701 flat angles C4'-P-C4' energy: -93.078 flat angles P-C4'-P energy: -65.729 tors. eta vs tors. theta energy: -121.663 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1351.458619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.458619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.648749 (E_RNA) where: Base-Base interactions energy: -1001.680 where: short stacking energy: -403.854 Base-Backbone interact. energy: -1.268 local terms energy: -364.700986 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -86.124 flat angles P-C4'-P energy: -53.942 tors. eta vs tors. theta energy: -107.874 Dist. restrs. and SS energy: 16.190 (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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1295.750752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.750752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.306789 (E_RNA) where: Base-Base interactions energy: -957.354 where: short stacking energy: -371.279 Base-Backbone interact. energy: 0.832 local terms energy: -348.784580 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -100.526 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1292.644605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.644605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.939529 (E_RNA) where: Base-Base interactions energy: -950.347 where: short stacking energy: -382.823 Base-Backbone interact. energy: -1.062 local terms energy: -369.530704 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -75.349 flat angles C4'-P-C4' energy: -82.783 flat angles P-C4'-P energy: -54.451 tors. eta vs tors. theta energy: -96.303 Dist. restrs. and SS energy: 28.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1198.021151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.021151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.377078 (E_RNA) where: Base-Base interactions energy: -852.287 where: short stacking energy: -344.217 Base-Backbone interact. energy: 0.191 local terms energy: -373.280429 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -74.464 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -104.452 Dist. restrs. and SS energy: 27.356 (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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1603.398852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.398852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.956913 (E_RNA) where: Base-Base interactions energy: -1142.254 where: short stacking energy: -457.075 Base-Backbone interact. energy: -2.287 local terms energy: -463.416307 where: bonds (distance) C4'-P energy: -85.061 bonds (distance) P-C4' energy: -88.105 flat angles C4'-P-C4' energy: -96.405 flat angles P-C4'-P energy: -65.497 tors. eta vs tors. theta energy: -128.348 Dist. restrs. and SS energy: 4.558 (S_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: 134 Temperature: 0.950000 Total energy: -1585.811409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.811409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.796440 (E_RNA) where: Base-Base interactions energy: -1145.521 where: short stacking energy: -454.607 Base-Backbone interact. energy: -0.004 local terms energy: -446.271738 where: bonds (distance) C4'-P energy: -83.199 bonds (distance) P-C4' energy: -88.639 flat angles C4'-P-C4' energy: -86.197 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -124.325 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1564.836029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.836029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.693845 (E_RNA) where: Base-Base interactions energy: -1120.367 where: short stacking energy: -441.877 Base-Backbone interact. energy: -1.642 local terms energy: -450.685042 where: bonds (distance) C4'-P energy: -75.624 bonds (distance) P-C4' energy: -87.102 flat angles C4'-P-C4' energy: -95.974 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -123.731 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1500.281996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.281996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.276924 (E_RNA) where: Base-Base interactions energy: -1072.427 where: short stacking energy: -438.797 Base-Backbone interact. energy: -3.763 local terms energy: -440.086507 where: bonds (distance) C4'-P energy: -76.570 bonds (distance) P-C4' energy: -81.526 flat angles C4'-P-C4' energy: -102.364 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -122.104 Dist. restrs. and SS energy: 15.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1481.133295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.133295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.957612 (E_RNA) where: Base-Base interactions energy: -1087.443 where: short stacking energy: -441.657 Base-Backbone interact. energy: -1.971 local terms energy: -399.543700 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -72.071 flat angles C4'-P-C4' energy: -84.275 flat angles P-C4'-P energy: -65.204 tors. eta vs tors. theta energy: -112.854 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1411.975408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.975408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.553887 (E_RNA) where: Base-Base interactions energy: -1018.838 where: short stacking energy: -397.049 Base-Backbone interact. energy: -2.581 local terms energy: -398.134293 where: bonds (distance) C4'-P energy: -76.761 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -90.663 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -109.766 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1314.426422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.426422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.877365 (E_RNA) where: Base-Base interactions energy: -932.557 where: short stacking energy: -385.425 Base-Backbone interact. energy: -1.901 local terms energy: -394.419771 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -86.618 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -102.660 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1313.387847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.387847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.033574 (E_RNA) where: Base-Base interactions energy: -969.807 where: short stacking energy: -380.637 Base-Backbone interact. energy: -0.111 local terms energy: -374.114946 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -79.651 flat angles P-C4'-P energy: -60.796 tors. eta vs tors. theta energy: -106.982 Dist. restrs. and SS energy: 30.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1283.922486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.922486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.553197 (E_RNA) where: Base-Base interactions energy: -947.600 where: short stacking energy: -372.672 Base-Backbone interact. energy: -2.529 local terms energy: -353.423944 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -78.666 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -101.332 Dist. restrs. and SS energy: 19.631 (S_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: 134 Temperature: 1.350000 Total energy: -1184.230253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.230253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.674353 (E_RNA) where: Base-Base interactions energy: -873.065 where: short stacking energy: -346.753 Base-Backbone interact. energy: 3.983 local terms energy: -335.592743 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -97.916 Dist. restrs. and SS energy: 20.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1602.609789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.609789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.694314 (E_RNA) where: Base-Base interactions energy: -1165.269 where: short stacking energy: -491.971 Base-Backbone interact. energy: -0.826 local terms energy: -446.599186 where: bonds (distance) C4'-P energy: -76.406 bonds (distance) P-C4' energy: -82.290 flat angles C4'-P-C4' energy: -93.396 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -135.265 Dist. restrs. and SS energy: 10.085 (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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1591.485232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.485232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.888604 (E_RNA) where: Base-Base interactions energy: -1150.463 where: short stacking energy: -472.144 Base-Backbone interact. energy: -2.241 local terms energy: -444.184727 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -74.397 flat angles C4'-P-C4' energy: -101.192 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -132.137 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1561.711008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.711008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.416865 (E_RNA) where: Base-Base interactions energy: -1133.021 where: short stacking energy: -463.880 Base-Backbone interact. energy: -2.282 local terms energy: -438.114807 where: bonds (distance) C4'-P energy: -82.488 bonds (distance) P-C4' energy: -79.212 flat angles C4'-P-C4' energy: -89.980 flat angles P-C4'-P energy: -63.495 tors. eta vs tors. theta energy: -122.940 Dist. restrs. and SS energy: 11.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1533.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.098791 (E_RNA) where: Base-Base interactions energy: -1121.294 where: short stacking energy: -452.097 Base-Backbone interact. energy: 2.357 local terms energy: -421.161344 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -81.856 flat angles C4'-P-C4' energy: -97.350 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -121.932 Dist. restrs. and SS energy: 7.068 (S_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: 135 Temperature: 1.100000 Total energy: -1441.619704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.619704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.670369 (E_RNA) where: Base-Base interactions energy: -1048.782 where: short stacking energy: -413.975 Base-Backbone interact. energy: -1.066 local terms energy: -397.822167 where: bonds (distance) C4'-P energy: -75.233 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -93.314 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -108.056 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1429.480466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.480466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.706149 (E_RNA) where: Base-Base interactions energy: -1029.199 where: short stacking energy: -408.898 Base-Backbone interact. energy: 0.187 local terms energy: -410.694460 where: bonds (distance) C4'-P energy: -69.944 bonds (distance) P-C4' energy: -82.941 flat angles C4'-P-C4' energy: -94.659 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -111.589 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. 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: -1334.141512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.141512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.232006 (E_RNA) where: Base-Base interactions energy: -976.765 where: short stacking energy: -391.196 Base-Backbone interact. energy: 0.116 local terms energy: -369.583219 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -85.633 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -100.794 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1333.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.933033 (E_RNA) where: Base-Base interactions energy: -996.988 where: short stacking energy: -403.303 Base-Backbone interact. energy: 0.860 local terms energy: -352.805234 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -116.887 Dist. restrs. and SS energy: 15.305 (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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1299.579717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.579717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.171370 (E_RNA) where: Base-Base interactions energy: -952.113 where: short stacking energy: -372.812 Base-Backbone interact. energy: 0.351 local terms energy: -365.409450 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -87.340 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -113.170 Dist. restrs. and SS energy: 17.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1208.931869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.931869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.936408 (E_RNA) where: Base-Base interactions energy: -885.036 where: short stacking energy: -347.708 Base-Backbone interact. energy: 3.058 local terms energy: -347.958412 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: 21.005 (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: 136 Temperature: 0.900000 Total energy: -1601.916439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.916439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.043918 (E_RNA) where: Base-Base interactions energy: -1149.827 where: short stacking energy: -449.437 Base-Backbone interact. energy: -0.776 local terms energy: -454.440624 where: bonds (distance) C4'-P energy: -85.598 bonds (distance) P-C4' energy: -82.761 flat angles C4'-P-C4' energy: -93.546 flat angles P-C4'-P energy: -67.589 tors. eta vs tors. theta energy: -124.948 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1587.384190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.384190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.835714 (E_RNA) where: Base-Base interactions energy: -1158.904 where: short stacking energy: -468.184 Base-Backbone interact. energy: -0.649 local terms energy: -436.283046 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -80.253 flat angles C4'-P-C4' energy: -98.058 flat angles P-C4'-P energy: -66.536 tors. eta vs tors. theta energy: -132.551 Dist. restrs. and SS energy: 8.452 (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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1551.276182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.276182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.249865 (E_RNA) where: Base-Base interactions energy: -1102.760 where: short stacking energy: -440.936 Base-Backbone interact. energy: 0.845 local terms energy: -463.335195 where: bonds (distance) C4'-P energy: -83.514 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -100.072 flat angles P-C4'-P energy: -70.547 tors. eta vs tors. theta energy: -130.877 Dist. restrs. and SS energy: 13.974 (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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1532.202449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.202449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.266679 (E_RNA) where: Base-Base interactions energy: -1116.936 where: short stacking energy: -434.010 Base-Backbone interact. energy: -0.881 local terms energy: -419.449671 where: bonds (distance) C4'-P energy: -74.647 bonds (distance) P-C4' energy: -76.570 flat angles C4'-P-C4' energy: -85.791 flat angles P-C4'-P energy: -61.147 tors. eta vs tors. theta energy: -121.295 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1455.885648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.885648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.851837 (E_RNA) where: Base-Base interactions energy: -1040.396 where: short stacking energy: -436.420 Base-Backbone interact. energy: -0.698 local terms energy: -424.757606 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -91.860 flat angles P-C4'-P energy: -68.735 tors. eta vs tors. theta energy: -121.253 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1414.988800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.988800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.773765 (E_RNA) where: Base-Base interactions energy: -1029.532 where: short stacking energy: -414.825 Base-Backbone interact. energy: -1.008 local terms energy: -398.234030 where: bonds (distance) C4'-P energy: -64.901 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -80.636 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -124.361 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1393.724181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.724181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.120673 (E_RNA) where: Base-Base interactions energy: -1006.218 where: short stacking energy: -405.813 Base-Backbone interact. energy: -0.794 local terms energy: -399.109136 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -81.870 flat angles P-C4'-P energy: -64.735 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. 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: -1297.136891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.136891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.215258 (E_RNA) where: Base-Base interactions energy: -960.544 where: short stacking energy: -374.448 Base-Backbone interact. energy: -2.421 local terms energy: -350.249524 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -104.066 Dist. restrs. and SS energy: 16.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1327.688776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.688776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.638601 (E_RNA) where: Base-Base interactions energy: -979.841 where: short stacking energy: -380.153 Base-Backbone interact. energy: 5.228 local terms energy: -368.024669 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -106.947 Dist. restrs. and SS energy: 14.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1202.923797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.923797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.765113 (E_RNA) where: Base-Base interactions energy: -883.851 where: short stacking energy: -344.776 Base-Backbone interact. energy: -0.897 local terms energy: -343.016213 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -75.723 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -90.924 Dist. restrs. and SS energy: 24.841 (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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1623.886824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.886824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.185145 (E_RNA) where: Base-Base interactions energy: -1167.020 where: short stacking energy: -447.161 Base-Backbone interact. energy: -3.249 local terms energy: -458.916727 where: bonds (distance) C4'-P energy: -85.475 bonds (distance) P-C4' energy: -89.594 flat angles C4'-P-C4' energy: -96.079 flat angles P-C4'-P energy: -65.197 tors. eta vs tors. theta energy: -122.571 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1592.583222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.583222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.814819 (E_RNA) where: Base-Base interactions energy: -1151.319 where: short stacking energy: -477.345 Base-Backbone interact. energy: 1.355 local terms energy: -452.849961 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -92.714 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -136.911 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1528.578987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.578987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.886387 (E_RNA) where: Base-Base interactions energy: -1085.767 where: short stacking energy: -439.178 Base-Backbone interact. energy: 3.724 local terms energy: -453.842982 where: bonds (distance) C4'-P energy: -80.698 bonds (distance) P-C4' energy: -82.865 flat angles C4'-P-C4' energy: -95.225 flat angles P-C4'-P energy: -72.015 tors. eta vs tors. theta energy: -123.039 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1517.027868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.027868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.549778 (E_RNA) where: Base-Base interactions energy: -1098.821 where: short stacking energy: -440.591 Base-Backbone interact. energy: -2.360 local terms energy: -421.368158 where: bonds (distance) C4'-P energy: -76.638 bonds (distance) P-C4' energy: -80.850 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -58.209 tors. eta vs tors. theta energy: -118.587 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1445.218283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.218283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.530060 (E_RNA) where: Base-Base interactions energy: -1055.846 where: short stacking energy: -439.754 Base-Backbone interact. energy: -2.082 local terms energy: -396.602558 where: bonds (distance) C4'-P energy: -66.975 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -93.308 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -111.385 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1440.656126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.656126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.235345 (E_RNA) where: Base-Base interactions energy: -1029.098 where: short stacking energy: -406.620 Base-Backbone interact. energy: -2.927 local terms energy: -424.210837 where: bonds (distance) C4'-P energy: -70.090 bonds (distance) P-C4' energy: -79.586 flat angles C4'-P-C4' energy: -96.705 flat angles P-C4'-P energy: -59.932 tors. eta vs tors. theta energy: -117.898 Dist. restrs. and SS energy: 15.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1401.800645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.800645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.468403 (E_RNA) where: Base-Base interactions energy: -1008.401 where: short stacking energy: -409.526 Base-Backbone interact. energy: -1.350 local terms energy: -401.717471 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -71.978 flat angles C4'-P-C4' energy: -86.903 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -117.399 Dist. restrs. and SS energy: 9.668 (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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1289.478757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.478757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.682725 (E_RNA) where: Base-Base interactions energy: -937.998 where: short stacking energy: -378.888 Base-Backbone interact. energy: 1.152 local terms energy: -363.836811 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -78.352 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -102.001 Dist. restrs. and SS energy: 11.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1304.281946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.281946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.942843 (E_RNA) where: Base-Base interactions energy: -937.346 where: short stacking energy: -370.016 Base-Backbone interact. energy: -0.493 local terms energy: -390.104281 where: bonds (distance) C4'-P energy: -76.125 bonds (distance) P-C4' energy: -76.145 flat angles C4'-P-C4' energy: -87.029 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -103.436 Dist. restrs. and SS energy: 23.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1199.477326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.477326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.686795 (E_RNA) where: Base-Base interactions energy: -891.249 where: short stacking energy: -341.268 Base-Backbone interact. energy: 5.887 local terms energy: -336.325226 where: bonds (distance) C4'-P energy: -62.471 bonds (distance) P-C4' energy: -73.613 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: 22.209 (S_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: 138 Temperature: 0.900000 Total energy: -1607.694112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.694112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.748319 (E_RNA) where: Base-Base interactions energy: -1158.503 where: short stacking energy: -466.793 Base-Backbone interact. energy: -1.905 local terms energy: -452.340591 where: bonds (distance) C4'-P energy: -78.298 bonds (distance) P-C4' energy: -78.575 flat angles C4'-P-C4' energy: -96.765 flat angles P-C4'-P energy: -70.418 tors. eta vs tors. theta energy: -128.285 Dist. restrs. and SS energy: 5.054 (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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1583.279665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.279665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.027675 (E_RNA) where: Base-Base interactions energy: -1128.853 where: short stacking energy: -461.400 Base-Backbone interact. energy: -3.215 local terms energy: -457.959196 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -89.189 flat angles C4'-P-C4' energy: -93.663 flat angles P-C4'-P energy: -58.994 tors. eta vs tors. theta energy: -132.727 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1541.624612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.624612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.265172 (E_RNA) where: Base-Base interactions energy: -1099.986 where: short stacking energy: -453.251 Base-Backbone interact. energy: 1.566 local terms energy: -451.845597 where: bonds (distance) C4'-P energy: -81.546 bonds (distance) P-C4' energy: -74.995 flat angles C4'-P-C4' energy: -94.448 flat angles P-C4'-P energy: -75.751 tors. eta vs tors. theta energy: -125.106 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. 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: -1505.114396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.114396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.932402 (E_RNA) where: Base-Base interactions energy: -1084.612 where: short stacking energy: -435.606 Base-Backbone interact. energy: -0.291 local terms energy: -427.030120 where: bonds (distance) C4'-P energy: -77.469 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -98.473 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -118.305 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1467.804205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.804205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.833009 (E_RNA) where: Base-Base interactions energy: -1057.722 where: short stacking energy: -429.550 Base-Backbone interact. energy: -1.197 local terms energy: -425.913724 where: bonds (distance) C4'-P energy: -78.348 bonds (distance) P-C4' energy: -77.726 flat angles C4'-P-C4' energy: -93.214 flat angles P-C4'-P energy: -59.485 tors. eta vs tors. theta energy: -117.141 Dist. restrs. and SS energy: 17.029 (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: 138 Temperature: 1.150000 Total energy: -1429.418744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.418744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.087341 (E_RNA) where: Base-Base interactions energy: -1025.834 where: short stacking energy: -430.435 Base-Backbone interact. energy: -1.045 local terms energy: -411.208405 where: bonds (distance) C4'-P energy: -71.691 bonds (distance) P-C4' energy: -74.155 flat angles C4'-P-C4' energy: -87.692 flat angles P-C4'-P energy: -59.837 tors. eta vs tors. theta energy: -117.833 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. 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: -1314.720356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.720356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.653155 (E_RNA) where: Base-Base interactions energy: -982.814 where: short stacking energy: -389.961 Base-Backbone interact. energy: 0.896 local terms energy: -359.735651 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -78.754 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -98.462 Dist. restrs. and SS energy: 26.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1316.197205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.197205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.619576 (E_RNA) where: Base-Base interactions energy: -943.465 where: short stacking energy: -370.576 Base-Backbone interact. energy: -0.187 local terms energy: -384.967039 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -74.667 flat angles C4'-P-C4' energy: -79.067 flat angles P-C4'-P energy: -56.515 tors. eta vs tors. theta energy: -101.649 Dist. restrs. and SS energy: 12.422 (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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1348.848220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.848220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.347922 (E_RNA) where: Base-Base interactions energy: -990.690 where: short stacking energy: -383.174 Base-Backbone interact. energy: -1.282 local terms energy: -379.375615 where: bonds (distance) C4'-P energy: -70.829 bonds (distance) P-C4' energy: -71.332 flat angles C4'-P-C4' energy: -77.847 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -107.566 Dist. restrs. and SS energy: 22.500 (S_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: 138 Temperature: 1.350000 Total energy: -1212.762106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.762106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.546840 (E_RNA) where: Base-Base interactions energy: -897.264 where: short stacking energy: -356.808 Base-Backbone interact. energy: 4.704 local terms energy: -342.987230 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -90.330 Dist. restrs. and SS energy: 22.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1617.130525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.130525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.631526 (E_RNA) where: Base-Base interactions energy: -1156.267 where: short stacking energy: -443.138 Base-Backbone interact. energy: 0.641 local terms energy: -467.005484 where: bonds (distance) C4'-P energy: -88.895 bonds (distance) P-C4' energy: -99.886 flat angles C4'-P-C4' energy: -95.371 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -125.383 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1599.276186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.276186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.285064 (E_RNA) where: Base-Base interactions energy: -1151.374 where: short stacking energy: -478.011 Base-Backbone interact. energy: -3.661 local terms energy: -451.250347 where: bonds (distance) C4'-P energy: -81.684 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -100.623 flat angles P-C4'-P energy: -67.102 tors. eta vs tors. theta energy: -129.506 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1541.094980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.094980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.014902 (E_RNA) where: Base-Base interactions energy: -1095.694 where: short stacking energy: -453.376 Base-Backbone interact. energy: -1.144 local terms energy: -451.176680 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -86.334 flat angles C4'-P-C4' energy: -88.835 flat angles P-C4'-P energy: -77.354 tors. eta vs tors. theta energy: -119.992 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1510.201031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.201031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.702745 (E_RNA) where: Base-Base interactions energy: -1073.426 where: short stacking energy: -435.029 Base-Backbone interact. energy: -1.310 local terms energy: -443.967076 where: bonds (distance) C4'-P energy: -80.860 bonds (distance) P-C4' energy: -87.909 flat angles C4'-P-C4' energy: -88.205 flat angles P-C4'-P energy: -62.521 tors. eta vs tors. theta energy: -124.472 Dist. restrs. and SS energy: 8.502 (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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1446.506853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.506853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.636617 (E_RNA) where: Base-Base interactions energy: -1026.994 where: short stacking energy: -412.662 Base-Backbone interact. energy: -2.101 local terms energy: -434.542124 where: bonds (distance) C4'-P energy: -72.901 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -95.377 flat angles P-C4'-P energy: -65.409 tors. eta vs tors. theta energy: -122.991 Dist. restrs. and SS energy: 17.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1407.615078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.615078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.478230 (E_RNA) where: Base-Base interactions energy: -1034.730 where: short stacking energy: -407.341 Base-Backbone interact. energy: -0.872 local terms energy: -384.876579 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -74.782 flat angles C4'-P-C4' energy: -87.126 flat angles P-C4'-P energy: -52.723 tors. eta vs tors. theta energy: -116.067 Dist. restrs. and SS energy: 12.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1374.832849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.832849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.269647 (E_RNA) where: Base-Base interactions energy: -990.177 where: short stacking energy: -388.676 Base-Backbone interact. energy: -0.084 local terms energy: -395.008880 where: bonds (distance) C4'-P energy: -70.584 bonds (distance) P-C4' energy: -73.866 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -63.742 tors. eta vs tors. theta energy: -104.501 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1308.860774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.860774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.029840 (E_RNA) where: Base-Base interactions energy: -940.313 where: short stacking energy: -370.406 Base-Backbone interact. energy: -2.745 local terms energy: -390.972205 where: bonds (distance) C4'-P energy: -73.988 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -87.348 flat angles P-C4'-P energy: -62.073 tors. eta vs tors. theta energy: -100.888 Dist. restrs. and SS energy: 25.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1283.330315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.330315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.162307 (E_RNA) where: Base-Base interactions energy: -933.711 where: short stacking energy: -373.413 Base-Backbone interact. energy: -2.188 local terms energy: -369.263719 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -77.608 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -104.828 Dist. restrs. and SS energy: 21.832 (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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1177.093857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.093857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.672228 (E_RNA) where: Base-Base interactions energy: -843.445 where: short stacking energy: -330.889 Base-Backbone interact. energy: -0.487 local terms energy: -352.740858 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -82.591 flat angles P-C4'-P energy: -55.513 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 19.578 (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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1607.651226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.651226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.158561 (E_RNA) where: Base-Base interactions energy: -1151.518 where: short stacking energy: -464.210 Base-Backbone interact. energy: 0.160 local terms energy: -463.800688 where: bonds (distance) C4'-P energy: -81.930 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -104.413 flat angles P-C4'-P energy: -70.169 tors. eta vs tors. theta energy: -124.492 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1601.255248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.255248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.140160 (E_RNA) where: Base-Base interactions energy: -1129.845 where: short stacking energy: -464.826 Base-Backbone interact. energy: -2.933 local terms energy: -476.362239 where: bonds (distance) C4'-P energy: -83.379 bonds (distance) P-C4' energy: -78.593 flat angles C4'-P-C4' energy: -106.556 flat angles P-C4'-P energy: -67.243 tors. eta vs tors. theta energy: -140.591 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1540.035342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.035342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.318016 (E_RNA) where: Base-Base interactions energy: -1108.397 where: short stacking energy: -441.693 Base-Backbone interact. energy: -1.008 local terms energy: -438.912951 where: bonds (distance) C4'-P energy: -88.677 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -94.577 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -118.107 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1527.895517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.895517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.661604 (E_RNA) where: Base-Base interactions energy: -1103.576 where: short stacking energy: -436.163 Base-Backbone interact. energy: -0.002 local terms energy: -439.084007 where: bonds (distance) C4'-P energy: -72.050 bonds (distance) P-C4' energy: -78.304 flat angles C4'-P-C4' energy: -92.755 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -131.934 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1492.103000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.103000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.922738 (E_RNA) where: Base-Base interactions energy: -1079.398 where: short stacking energy: -435.717 Base-Backbone interact. energy: -2.724 local terms energy: -424.801351 where: bonds (distance) C4'-P energy: -67.812 bonds (distance) P-C4' energy: -83.532 flat angles C4'-P-C4' energy: -92.278 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -123.736 Dist. restrs. and SS energy: 14.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1411.029975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.029975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.344272 (E_RNA) where: Base-Base interactions energy: -1007.565 where: short stacking energy: -405.735 Base-Backbone interact. energy: -1.721 local terms energy: -407.057815 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -89.434 flat angles P-C4'-P energy: -63.192 tors. eta vs tors. theta energy: -111.752 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1367.159654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.159654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.599304 (E_RNA) where: Base-Base interactions energy: -992.761 where: short stacking energy: -411.114 Base-Backbone interact. energy: -2.225 local terms energy: -393.612382 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -90.412 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -114.119 Dist. restrs. and SS energy: 21.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1332.488173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.488173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.541323 (E_RNA) where: Base-Base interactions energy: -991.907 where: short stacking energy: -400.007 Base-Backbone interact. energy: -1.228 local terms energy: -350.406621 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -80.517 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -100.086 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1302.754001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.754001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.653337 (E_RNA) where: Base-Base interactions energy: -943.399 where: short stacking energy: -373.207 Base-Backbone interact. energy: -1.574 local terms energy: -369.680242 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -83.835 flat angles P-C4'-P energy: -62.707 tors. eta vs tors. theta energy: -100.267 Dist. restrs. and SS energy: 11.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1213.151585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.151585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.628295 (E_RNA) where: Base-Base interactions energy: -903.904 where: short stacking energy: -369.817 Base-Backbone interact. energy: -2.106 local terms energy: -340.618052 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -93.512 Dist. restrs. and SS energy: 33.477 (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: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1612.862340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.862340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.210376 (E_RNA) where: Base-Base interactions energy: -1170.076 where: short stacking energy: -459.025 Base-Backbone interact. energy: -1.051 local terms energy: -451.083383 where: bonds (distance) C4'-P energy: -86.846 bonds (distance) P-C4' energy: -92.035 flat angles C4'-P-C4' energy: -90.255 flat angles P-C4'-P energy: -50.849 tors. eta vs tors. theta energy: -131.098 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1588.125131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.125131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.501775 (E_RNA) where: Base-Base interactions energy: -1126.214 where: short stacking energy: -459.503 Base-Backbone interact. energy: -1.983 local terms energy: -468.304072 where: bonds (distance) C4'-P energy: -83.193 bonds (distance) P-C4' energy: -82.817 flat angles C4'-P-C4' energy: -99.903 flat angles P-C4'-P energy: -76.261 tors. eta vs tors. theta energy: -126.130 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1558.781853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.317750 (E_RNA) where: Base-Base interactions energy: -1105.778 where: short stacking energy: -460.375 Base-Backbone interact. energy: -1.559 local terms energy: -460.980027 where: bonds (distance) C4'-P energy: -87.585 bonds (distance) P-C4' energy: -84.275 flat angles C4'-P-C4' energy: -94.906 flat angles P-C4'-P energy: -62.280 tors. eta vs tors. theta energy: -131.935 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1500.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.157802 (E_RNA) where: Base-Base interactions energy: -1099.487 where: short stacking energy: -440.699 Base-Backbone interact. energy: -0.515 local terms energy: -415.155800 where: bonds (distance) C4'-P energy: -85.314 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -61.506 tors. eta vs tors. theta energy: -119.817 Dist. restrs. and SS energy: 14.566 (S_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: -1467.756085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.756085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.606920 (E_RNA) where: Base-Base interactions energy: -1074.353 where: short stacking energy: -431.649 Base-Backbone interact. energy: 1.297 local terms energy: -409.551057 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -79.670 flat angles C4'-P-C4' energy: -89.673 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -123.132 Dist. restrs. and SS energy: 14.851 (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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1406.453441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.453441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.363807 (E_RNA) where: Base-Base interactions energy: -1037.088 where: short stacking energy: -418.361 Base-Backbone interact. energy: 0.863 local terms energy: -394.138842 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -81.203 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -122.039 Dist. restrs. and SS energy: 23.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1382.251436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.251436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.890851 (E_RNA) where: Base-Base interactions energy: -1002.605 where: short stacking energy: -388.938 Base-Backbone interact. energy: 3.074 local terms energy: -390.359410 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -83.120 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -100.378 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1338.171872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.171872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.465488 (E_RNA) where: Base-Base interactions energy: -942.966 where: short stacking energy: -384.836 Base-Backbone interact. energy: 0.753 local terms energy: -411.252650 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -81.942 flat angles C4'-P-C4' energy: -88.860 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -106.919 Dist. restrs. and SS energy: 15.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1296.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.435204 (E_RNA) where: Base-Base interactions energy: -938.627 where: short stacking energy: -366.012 Base-Backbone interact. energy: -1.793 local terms energy: -364.014765 where: bonds (distance) C4'-P energy: -60.146 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -90.079 flat angles P-C4'-P energy: -56.392 tors. eta vs tors. theta energy: -90.029 Dist. restrs. and SS energy: 7.857 (S_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: 141 Temperature: 1.350000 Total energy: -1208.342741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.342741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.677380 (E_RNA) where: Base-Base interactions energy: -891.012 where: short stacking energy: -335.393 Base-Backbone interact. energy: 1.013 local terms energy: -339.678622 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -82.598 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 21.335 (S_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: 142 Temperature: 0.900000 Total energy: -1618.861712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.861712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.670275 (E_RNA) where: Base-Base interactions energy: -1146.027 where: short stacking energy: -472.950 Base-Backbone interact. energy: -3.333 local terms energy: -476.310011 where: bonds (distance) C4'-P energy: -88.210 bonds (distance) P-C4' energy: -83.222 flat angles C4'-P-C4' energy: -98.558 flat angles P-C4'-P energy: -69.451 tors. eta vs tors. theta energy: -136.870 Dist. restrs. and SS energy: 6.809 (S_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: 142 Temperature: 0.950000 Total energy: -1597.886004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.886004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.214392 (E_RNA) where: Base-Base interactions energy: -1132.130 where: short stacking energy: -437.183 Base-Backbone interact. energy: -2.565 local terms energy: -468.519483 where: bonds (distance) C4'-P energy: -87.084 bonds (distance) P-C4' energy: -82.680 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -70.905 tors. eta vs tors. theta energy: -126.850 Dist. restrs. and SS energy: 5.328 (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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1596.376795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.376795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.003462 (E_RNA) where: Base-Base interactions energy: -1151.441 where: short stacking energy: -461.259 Base-Backbone interact. energy: 1.196 local terms energy: -452.758083 where: bonds (distance) C4'-P energy: -79.316 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -137.232 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1510.461794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.461794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.601814 (E_RNA) where: Base-Base interactions energy: -1081.972 where: short stacking energy: -427.934 Base-Backbone interact. energy: -0.807 local terms energy: -438.822539 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -80.748 flat angles C4'-P-C4' energy: -94.627 flat angles P-C4'-P energy: -69.119 tors. eta vs tors. theta energy: -123.461 Dist. restrs. and SS energy: 11.140 (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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1414.877472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.877472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.430014 (E_RNA) where: Base-Base interactions energy: -1037.397 where: short stacking energy: -399.237 Base-Backbone interact. energy: -2.983 local terms energy: -391.050138 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -79.106 flat angles C4'-P-C4' energy: -84.615 flat angles P-C4'-P energy: -59.175 tors. eta vs tors. theta energy: -105.053 Dist. restrs. and SS energy: 16.553 (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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1434.368398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.368398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.599894 (E_RNA) where: Base-Base interactions energy: -1043.970 where: short stacking energy: -418.437 Base-Backbone interact. energy: 0.834 local terms energy: -401.463419 where: bonds (distance) C4'-P energy: -74.382 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -88.167 flat angles P-C4'-P energy: -57.239 tors. eta vs tors. theta energy: -116.604 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1380.585687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.585687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.155892 (E_RNA) where: Base-Base interactions energy: -1003.861 where: short stacking energy: -401.594 Base-Backbone interact. energy: 5.701 local terms energy: -392.996289 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -85.355 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -110.346 Dist. restrs. and SS energy: 10.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1342.101252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.101252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.380623 (E_RNA) where: Base-Base interactions energy: -975.564 where: short stacking energy: -384.475 Base-Backbone interact. energy: -1.897 local terms energy: -378.919722 where: bonds (distance) C4'-P energy: -65.464 bonds (distance) P-C4' energy: -78.815 flat angles C4'-P-C4' energy: -84.006 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -100.231 Dist. restrs. and SS energy: 14.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1285.169308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.169308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.087765 (E_RNA) where: Base-Base interactions energy: -954.229 where: short stacking energy: -377.994 Base-Backbone interact. energy: -0.500 local terms energy: -342.358801 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -102.937 Dist. restrs. and SS energy: 11.918 (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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1206.716674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.716674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.924752 (E_RNA) where: Base-Base interactions energy: -893.729 where: short stacking energy: -341.997 Base-Backbone interact. energy: 2.803 local terms energy: -335.999056 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -84.687 Dist. restrs. and SS energy: 20.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1621.609032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.609032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.050843 (E_RNA) where: Base-Base interactions energy: -1160.547 where: short stacking energy: -481.282 Base-Backbone interact. energy: -2.492 local terms energy: -467.012077 where: bonds (distance) C4'-P energy: -81.409 bonds (distance) P-C4' energy: -85.740 flat angles C4'-P-C4' energy: -101.138 flat angles P-C4'-P energy: -66.665 tors. eta vs tors. theta energy: -132.061 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1579.629178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.629178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.805780 (E_RNA) where: Base-Base interactions energy: -1121.527 where: short stacking energy: -452.909 Base-Backbone interact. energy: -1.319 local terms energy: -464.959726 where: bonds (distance) C4'-P energy: -89.829 bonds (distance) P-C4' energy: -84.412 flat angles C4'-P-C4' energy: -95.319 flat angles P-C4'-P energy: -65.617 tors. eta vs tors. theta energy: -129.782 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1564.927189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.927189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.106210 (E_RNA) where: Base-Base interactions energy: -1130.724 where: short stacking energy: -465.824 Base-Backbone interact. energy: -0.403 local terms energy: -439.979472 where: bonds (distance) C4'-P energy: -76.704 bonds (distance) P-C4' energy: -80.309 flat angles C4'-P-C4' energy: -92.399 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -131.821 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1534.708383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.708383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.667601 (E_RNA) where: Base-Base interactions energy: -1088.778 where: short stacking energy: -431.583 Base-Backbone interact. energy: -2.393 local terms energy: -456.496114 where: bonds (distance) C4'-P energy: -79.786 bonds (distance) P-C4' energy: -86.540 flat angles C4'-P-C4' energy: -98.704 flat angles P-C4'-P energy: -68.673 tors. eta vs tors. theta energy: -122.794 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1426.280751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.280751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.003147 (E_RNA) where: Base-Base interactions energy: -1038.023 where: short stacking energy: -394.312 Base-Backbone interact. energy: -0.419 local terms energy: -407.561649 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -91.585 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -115.503 Dist. restrs. and SS energy: 19.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1442.933913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.933913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.036090 (E_RNA) where: Base-Base interactions energy: -1038.665 where: short stacking energy: -404.166 Base-Backbone interact. energy: -2.068 local terms energy: -409.302987 where: bonds (distance) C4'-P energy: -65.623 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -87.770 flat angles P-C4'-P energy: -61.180 tors. eta vs tors. theta energy: -119.974 Dist. restrs. and SS energy: 7.102 (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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1400.869656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.869656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.080408 (E_RNA) where: Base-Base interactions energy: -1030.361 where: short stacking energy: -401.946 Base-Backbone interact. energy: 5.689 local terms energy: -384.408999 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -84.447 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -115.437 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1304.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.939226 (E_RNA) where: Base-Base interactions energy: -934.655 where: short stacking energy: -371.191 Base-Backbone interact. energy: 0.105 local terms energy: -384.389220 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -92.283 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -95.844 Dist. restrs. and SS energy: 14.731 (S_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: 143 Temperature: 1.300000 Total energy: -1294.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.137731 (E_RNA) where: Base-Base interactions energy: -935.917 where: short stacking energy: -359.922 Base-Backbone interact. energy: -2.169 local terms energy: -367.051634 where: bonds (distance) C4'-P energy: -77.649 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -77.037 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1140.443191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.443191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.350269 (E_RNA) where: Base-Base interactions energy: -842.676 where: short stacking energy: -343.362 Base-Backbone interact. energy: 1.338 local terms energy: -323.011587 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -83.618 Dist. restrs. and SS energy: 23.907 (S_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: 144 Temperature: 0.900000 Total energy: -1607.377043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.377043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.279791 (E_RNA) where: Base-Base interactions energy: -1144.006 where: short stacking energy: -463.245 Base-Backbone interact. energy: -0.169 local terms energy: -470.104487 where: bonds (distance) C4'-P energy: -84.549 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -91.589 flat angles P-C4'-P energy: -74.290 tors. eta vs tors. theta energy: -135.936 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1575.391998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.391998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.266006 (E_RNA) where: Base-Base interactions energy: -1126.968 where: short stacking energy: -441.821 Base-Backbone interact. energy: 0.235 local terms energy: -455.532893 where: bonds (distance) C4'-P energy: -95.275 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -91.400 flat angles P-C4'-P energy: -72.262 tors. eta vs tors. theta energy: -124.181 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1560.750236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.750236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.725388 (E_RNA) where: Base-Base interactions energy: -1118.152 where: short stacking energy: -460.102 Base-Backbone interact. energy: -1.016 local terms energy: -446.557519 where: bonds (distance) C4'-P energy: -82.916 bonds (distance) P-C4' energy: -88.022 flat angles C4'-P-C4' energy: -93.560 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -127.013 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1499.371264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.371264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.703159 (E_RNA) where: Base-Base interactions energy: -1074.890 where: short stacking energy: -436.807 Base-Backbone interact. energy: -0.213 local terms energy: -439.600745 where: bonds (distance) C4'-P energy: -77.603 bonds (distance) P-C4' energy: -86.614 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -127.305 Dist. restrs. and SS energy: 15.332 (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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1478.206600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.206600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.577348 (E_RNA) where: Base-Base interactions energy: -1059.725 where: short stacking energy: -410.227 Base-Backbone interact. energy: -1.544 local terms energy: -426.307880 where: bonds (distance) C4'-P energy: -73.910 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -100.347 flat angles P-C4'-P energy: -50.961 tors. eta vs tors. theta energy: -120.899 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1383.240372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.240372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.010344 (E_RNA) where: Base-Base interactions energy: -1021.710 where: short stacking energy: -391.356 Base-Backbone interact. energy: -1.554 local terms energy: -379.747012 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -91.320 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -99.467 Dist. restrs. and SS energy: 19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1342.155564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.155564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.610318 (E_RNA) where: Base-Base interactions energy: -968.406 where: short stacking energy: -370.501 Base-Backbone interact. energy: -0.623 local terms energy: -382.581042 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -81.403 flat angles C4'-P-C4' energy: -83.752 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -103.480 Dist. restrs. and SS energy: 9.455 (S_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: 144 Temperature: 1.250000 Total energy: -1368.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.538375 (E_RNA) where: Base-Base interactions energy: -987.458 where: short stacking energy: -398.624 Base-Backbone interact. energy: 0.614 local terms energy: -387.694721 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -73.645 flat angles C4'-P-C4' energy: -90.934 flat angles P-C4'-P energy: -57.426 tors. eta vs tors. theta energy: -101.043 Dist. restrs. and SS energy: 6.383 (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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1349.174673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.174673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.081335 (E_RNA) where: Base-Base interactions energy: -983.324 where: short stacking energy: -404.097 Base-Backbone interact. energy: -0.740 local terms energy: -382.017428 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -72.000 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -53.723 tors. eta vs tors. theta energy: -114.523 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1161.561428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.561428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.922708 (E_RNA) where: Base-Base interactions energy: -852.284 where: short stacking energy: -321.702 Base-Backbone interact. energy: 0.239 local terms energy: -325.878367 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -85.377 Dist. restrs. and SS energy: 16.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1625.204109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.204109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.151416 (E_RNA) where: Base-Base interactions energy: -1171.437 where: short stacking energy: -503.856 Base-Backbone interact. energy: 1.672 local terms energy: -463.386109 where: bonds (distance) C4'-P energy: -77.350 bonds (distance) P-C4' energy: -89.595 flat angles C4'-P-C4' energy: -95.041 flat angles P-C4'-P energy: -72.744 tors. eta vs tors. theta energy: -128.655 Dist. restrs. and SS energy: 7.947 (S_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: 145 Temperature: 0.950000 Total energy: -1613.706782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.706782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.273226 (E_RNA) where: Base-Base interactions energy: -1144.878 where: short stacking energy: -474.275 Base-Backbone interact. energy: -2.581 local terms energy: -471.814676 where: bonds (distance) C4'-P energy: -90.662 bonds (distance) P-C4' energy: -76.179 flat angles C4'-P-C4' energy: -102.178 flat angles P-C4'-P energy: -69.081 tors. eta vs tors. theta energy: -133.715 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1545.040783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.040783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.499036 (E_RNA) where: Base-Base interactions energy: -1110.815 where: short stacking energy: -448.870 Base-Backbone interact. energy: 1.602 local terms energy: -443.286108 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -81.112 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -62.682 tors. eta vs tors. theta energy: -128.499 Dist. restrs. and SS energy: 7.458 (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: 145 Temperature: 1.050000 Total energy: -1508.123025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.123025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.037598 (E_RNA) where: Base-Base interactions energy: -1090.191 where: short stacking energy: -402.081 Base-Backbone interact. energy: -0.235 local terms energy: -424.611111 where: bonds (distance) C4'-P energy: -86.839 bonds (distance) P-C4' energy: -76.037 flat angles C4'-P-C4' energy: -88.861 flat angles P-C4'-P energy: -60.537 tors. eta vs tors. theta energy: -112.337 Dist. restrs. and SS energy: 6.915 (S_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: 145 Temperature: 1.100000 Total energy: -1469.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.021627 (E_RNA) where: Base-Base interactions energy: -1043.629 where: short stacking energy: -434.176 Base-Backbone interact. energy: -0.719 local terms energy: -447.673638 where: bonds (distance) C4'-P energy: -94.821 bonds (distance) P-C4' energy: -71.385 flat angles C4'-P-C4' energy: -99.915 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -123.650 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1380.090859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.090859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.722505 (E_RNA) where: Base-Base interactions energy: -997.253 where: short stacking energy: -399.969 Base-Backbone interact. energy: -0.748 local terms energy: -402.722041 where: bonds (distance) C4'-P energy: -82.795 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -88.172 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -118.752 Dist. restrs. and SS energy: 20.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1344.480407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.480407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.040363 (E_RNA) where: Base-Base interactions energy: -978.258 where: short stacking energy: -390.404 Base-Backbone interact. energy: -2.100 local terms energy: -380.682514 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -76.052 flat angles P-C4'-P energy: -50.447 tors. eta vs tors. theta energy: -103.954 Dist. restrs. and SS energy: 16.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1369.046805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.046805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.443845 (E_RNA) where: Base-Base interactions energy: -993.456 where: short stacking energy: -401.388 Base-Backbone interact. energy: -0.761 local terms energy: -391.227218 where: bonds (distance) C4'-P energy: -73.184 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -87.241 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -110.116 Dist. restrs. and SS energy: 16.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1276.367160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.367160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.689957 (E_RNA) where: Base-Base interactions energy: -929.101 where: short stacking energy: -370.953 Base-Backbone interact. energy: -1.935 local terms energy: -352.654000 where: bonds (distance) C4'-P energy: -66.499 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -99.299 Dist. restrs. and SS energy: 7.323 (S_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: 145 Temperature: 1.350000 Total energy: -1197.155827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.521884 (E_RNA) where: Base-Base interactions energy: -885.791 where: short stacking energy: -356.799 Base-Backbone interact. energy: 0.293 local terms energy: -335.024251 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -69.172 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: 23.366 (S_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: 146 Temperature: 0.900000 Total energy: -1601.915111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.915111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.292593 (E_RNA) where: Base-Base interactions energy: -1134.292 where: short stacking energy: -472.283 Base-Backbone interact. energy: -0.565 local terms energy: -477.436150 where: bonds (distance) C4'-P energy: -84.402 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -101.051 flat angles P-C4'-P energy: -65.926 tors. eta vs tors. theta energy: -138.428 Dist. restrs. and SS energy: 10.377 (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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1596.592739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.592739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.254223 (E_RNA) where: Base-Base interactions energy: -1153.478 where: short stacking energy: -471.809 Base-Backbone interact. energy: 0.139 local terms energy: -447.914528 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -82.444 flat angles C4'-P-C4' energy: -93.556 flat angles P-C4'-P energy: -61.685 tors. eta vs tors. theta energy: -133.237 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: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1567.341580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.341580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.153411 (E_RNA) where: Base-Base interactions energy: -1117.388 where: short stacking energy: -452.344 Base-Backbone interact. energy: -1.998 local terms energy: -457.767483 where: bonds (distance) C4'-P energy: -74.990 bonds (distance) P-C4' energy: -84.359 flat angles C4'-P-C4' energy: -101.169 flat angles P-C4'-P energy: -66.629 tors. eta vs tors. theta energy: -130.620 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1491.266969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.266969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.805112 (E_RNA) where: Base-Base interactions energy: -1071.207 where: short stacking energy: -419.837 Base-Backbone interact. energy: -0.490 local terms energy: -429.108523 where: bonds (distance) C4'-P energy: -77.146 bonds (distance) P-C4' energy: -78.501 flat angles C4'-P-C4' energy: -97.188 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -123.107 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1465.046268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.046268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.212623 (E_RNA) where: Base-Base interactions energy: -1044.684 where: short stacking energy: -432.973 Base-Backbone interact. energy: 0.619 local terms energy: -437.147700 where: bonds (distance) C4'-P energy: -85.956 bonds (distance) P-C4' energy: -82.510 flat angles C4'-P-C4' energy: -97.757 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -114.626 Dist. restrs. and SS energy: 16.166 (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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1389.104393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.104393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.556519 (E_RNA) where: Base-Base interactions energy: -1025.965 where: short stacking energy: -420.224 Base-Backbone interact. energy: 2.308 local terms energy: -382.899317 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -92.373 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -120.491 Dist. restrs. and SS energy: 17.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1381.828981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.502559 (E_RNA) where: Base-Base interactions energy: -1008.928 where: short stacking energy: -385.504 Base-Backbone interact. energy: -2.362 local terms energy: -385.212499 where: bonds (distance) C4'-P energy: -71.497 bonds (distance) P-C4' energy: -68.783 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -108.251 Dist. restrs. and SS energy: 14.674 (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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1345.245428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.245428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.090525 (E_RNA) where: Base-Base interactions energy: -967.304 where: short stacking energy: -390.606 Base-Backbone interact. energy: -3.494 local terms energy: -390.292809 where: bonds (distance) C4'-P energy: -78.788 bonds (distance) P-C4' energy: -74.139 flat angles C4'-P-C4' energy: -77.289 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -117.954 Dist. restrs. and SS energy: 15.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1242.731826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.731826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.792546 (E_RNA) where: Base-Base interactions energy: -892.055 where: short stacking energy: -362.844 Base-Backbone interact. energy: -1.541 local terms energy: -363.195973 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -75.504 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -98.489 Dist. restrs. and SS energy: 14.061 (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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1166.196342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.196342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.433212 (E_RNA) where: Base-Base interactions energy: -863.954 where: short stacking energy: -329.818 Base-Backbone interact. energy: -3.656 local terms energy: -330.822549 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -86.367 Dist. restrs. and SS energy: 32.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1608.879885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.879885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.683678 (E_RNA) where: Base-Base interactions energy: -1151.091 where: short stacking energy: -469.674 Base-Backbone interact. energy: -3.950 local terms energy: -462.642578 where: bonds (distance) C4'-P energy: -89.285 bonds (distance) P-C4' energy: -79.519 flat angles C4'-P-C4' energy: -97.289 flat angles P-C4'-P energy: -61.656 tors. eta vs tors. theta energy: -134.894 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1587.948662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.948662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.342133 (E_RNA) where: Base-Base interactions energy: -1157.754 where: short stacking energy: -450.121 Base-Backbone interact. energy: -2.591 local terms energy: -431.997549 where: bonds (distance) C4'-P energy: -82.952 bonds (distance) P-C4' energy: -78.660 flat angles C4'-P-C4' energy: -86.432 flat angles P-C4'-P energy: -61.188 tors. eta vs tors. theta energy: -122.766 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1547.875319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.875319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.095635 (E_RNA) where: Base-Base interactions energy: -1110.025 where: short stacking energy: -443.703 Base-Backbone interact. energy: -2.394 local terms energy: -440.676993 where: bonds (distance) C4'-P energy: -69.812 bonds (distance) P-C4' energy: -84.007 flat angles C4'-P-C4' energy: -92.028 flat angles P-C4'-P energy: -66.985 tors. eta vs tors. theta energy: -127.845 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1504.747535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.747535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.778200 (E_RNA) where: Base-Base interactions energy: -1073.642 where: short stacking energy: -434.854 Base-Backbone interact. energy: -3.457 local terms energy: -435.679267 where: bonds (distance) C4'-P energy: -76.503 bonds (distance) P-C4' energy: -79.938 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -70.049 tors. eta vs tors. theta energy: -119.429 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1452.541115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.541115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.109066 (E_RNA) where: Base-Base interactions energy: -1051.273 where: short stacking energy: -420.908 Base-Backbone interact. energy: -0.898 local terms energy: -417.938348 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -88.154 flat angles C4'-P-C4' energy: -90.442 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -118.922 Dist. restrs. and SS energy: 17.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1380.445812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.445812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.976930 (E_RNA) where: Base-Base interactions energy: -991.932 where: short stacking energy: -396.240 Base-Backbone interact. energy: -1.303 local terms energy: -399.742744 where: bonds (distance) C4'-P energy: -74.271 bonds (distance) P-C4' energy: -69.565 flat angles C4'-P-C4' energy: -93.923 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -104.079 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1368.098660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.098660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.608759 (E_RNA) where: Base-Base interactions energy: -995.897 where: short stacking energy: -411.529 Base-Backbone interact. energy: -2.505 local terms energy: -390.206744 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -72.943 flat angles C4'-P-C4' energy: -83.959 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -118.394 Dist. restrs. and SS energy: 20.510 (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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1310.481545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.481545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.756916 (E_RNA) where: Base-Base interactions energy: -938.966 where: short stacking energy: -369.195 Base-Backbone interact. energy: -2.119 local terms energy: -386.672145 where: bonds (distance) C4'-P energy: -77.309 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -68.971 tors. eta vs tors. theta energy: -91.273 Dist. restrs. and SS energy: 17.275 (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: 147 Temperature: 1.300000 Total energy: -1262.809260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.809260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.343355 (E_RNA) where: Base-Base interactions energy: -912.242 where: short stacking energy: -364.110 Base-Backbone interact. energy: -1.292 local terms energy: -363.810094 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 14.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1160.247194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.247194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.129525 (E_RNA) where: Base-Base interactions energy: -848.371 where: short stacking energy: -329.936 Base-Backbone interact. energy: 5.942 local terms energy: -335.700958 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -53.204 tors. eta vs tors. theta energy: -91.541 Dist. restrs. and SS energy: 17.882 (S_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: 148 Temperature: 0.900000 Total energy: -1596.762003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.762003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.695530 (E_RNA) where: Base-Base interactions energy: -1153.177 where: short stacking energy: -457.724 Base-Backbone interact. energy: -3.858 local terms energy: -447.659846 where: bonds (distance) C4'-P energy: -78.907 bonds (distance) P-C4' energy: -86.618 flat angles C4'-P-C4' energy: -92.646 flat angles P-C4'-P energy: -63.596 tors. eta vs tors. theta energy: -125.894 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1569.169015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.169015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.228097 (E_RNA) where: Base-Base interactions energy: -1125.136 where: short stacking energy: -459.111 Base-Backbone interact. energy: -0.836 local terms energy: -451.255821 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -86.958 flat angles C4'-P-C4' energy: -99.442 flat angles P-C4'-P energy: -67.995 tors. eta vs tors. theta energy: -129.108 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: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1576.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.445933 (E_RNA) where: Base-Base interactions energy: -1125.794 where: short stacking energy: -443.224 Base-Backbone interact. energy: -1.678 local terms energy: -455.973329 where: bonds (distance) C4'-P energy: -84.657 bonds (distance) P-C4' energy: -79.988 flat angles C4'-P-C4' energy: -99.404 flat angles P-C4'-P energy: -64.144 tors. eta vs tors. theta energy: -127.780 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1504.585510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.585510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.542385 (E_RNA) where: Base-Base interactions energy: -1091.257 where: short stacking energy: -447.842 Base-Backbone interact. energy: -0.702 local terms energy: -420.583777 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -84.378 flat angles C4'-P-C4' energy: -88.129 flat angles P-C4'-P energy: -63.671 tors. eta vs tors. theta energy: -118.912 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1465.575305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.575305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.264671 (E_RNA) where: Base-Base interactions energy: -1059.731 where: short stacking energy: -431.787 Base-Backbone interact. energy: -2.137 local terms energy: -425.396677 where: bonds (distance) C4'-P energy: -69.919 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -97.177 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -119.317 Dist. restrs. and SS energy: 21.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1413.873833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.873833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.314637 (E_RNA) where: Base-Base interactions energy: -1039.782 where: short stacking energy: -403.198 Base-Backbone interact. energy: -0.722 local terms energy: -391.810871 where: bonds (distance) C4'-P energy: -70.673 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -107.959 Dist. restrs. and SS energy: 18.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1344.266569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.266569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.600099 (E_RNA) where: Base-Base interactions energy: -974.501 where: short stacking energy: -397.841 Base-Backbone interact. energy: -4.537 local terms energy: -390.562280 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -77.871 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -109.572 Dist. restrs. and SS energy: 25.334 (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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1304.345119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.345119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.057674 (E_RNA) where: Base-Base interactions energy: -969.669 where: short stacking energy: -383.207 Base-Backbone interact. energy: -1.512 local terms energy: -346.876208 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -80.240 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -104.230 Dist. restrs. and SS energy: 13.713 (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: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1293.838054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.838054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.295058 (E_RNA) where: Base-Base interactions energy: -965.272 where: short stacking energy: -382.589 Base-Backbone interact. energy: 0.762 local terms energy: -351.784572 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -77.927 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -99.367 Dist. restrs. and SS energy: 22.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1144.243035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.243035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.684648 (E_RNA) where: Base-Base interactions energy: -836.215 where: short stacking energy: -321.405 Base-Backbone interact. energy: 0.525 local terms energy: -321.994875 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -88.522 Dist. restrs. and SS energy: 13.442 (S_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: 149 Temperature: 0.900000 Total energy: -1592.028401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.028401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.475567 (E_RNA) where: Base-Base interactions energy: -1149.507 where: short stacking energy: -461.412 Base-Backbone interact. energy: -2.628 local terms energy: -446.340483 where: bonds (distance) C4'-P energy: -78.482 bonds (distance) P-C4' energy: -77.452 flat angles C4'-P-C4' energy: -100.511 flat angles P-C4'-P energy: -64.512 tors. eta vs tors. theta energy: -125.384 Dist. restrs. and SS energy: 6.447 (S_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: 149 Temperature: 0.950000 Total energy: -1567.714990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.714990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.962633 (E_RNA) where: Base-Base interactions energy: -1131.851 where: short stacking energy: -447.024 Base-Backbone interact. energy: 0.299 local terms energy: -440.410866 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -78.465 flat angles C4'-P-C4' energy: -89.467 flat angles P-C4'-P energy: -69.612 tors. eta vs tors. theta energy: -127.735 Dist. restrs. and SS energy: 4.248 (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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1552.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.298212 (E_RNA) where: Base-Base interactions energy: -1107.321 where: short stacking energy: -464.397 Base-Backbone interact. energy: -2.286 local terms energy: -451.690657 where: bonds (distance) C4'-P energy: -80.584 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -94.393 flat angles P-C4'-P energy: -66.190 tors. eta vs tors. theta energy: -127.182 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1503.210652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.210652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.088223 (E_RNA) where: Base-Base interactions energy: -1087.997 where: short stacking energy: -434.095 Base-Backbone interact. energy: -1.566 local terms energy: -423.525550 where: bonds (distance) C4'-P energy: -74.530 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -66.387 tors. eta vs tors. theta energy: -119.855 Dist. restrs. and SS energy: 9.878 (S_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: 149 Temperature: 1.100000 Total energy: -1465.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.180360 (E_RNA) where: Base-Base interactions energy: -1053.566 where: short stacking energy: -440.752 Base-Backbone interact. energy: -0.554 local terms energy: -426.059916 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -93.433 flat angles C4'-P-C4' energy: -92.113 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -124.864 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1426.327351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.327351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.565993 (E_RNA) where: Base-Base interactions energy: -1039.050 where: short stacking energy: -433.957 Base-Backbone interact. energy: -2.911 local terms energy: -402.604466 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -73.902 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -119.672 Dist. restrs. and SS energy: 18.239 (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: 149 Temperature: 1.200000 Total energy: -1337.178114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.178114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.046837 (E_RNA) where: Base-Base interactions energy: -982.257 where: short stacking energy: -393.192 Base-Backbone interact. energy: -2.492 local terms energy: -377.297808 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -88.848 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -107.402 Dist. restrs. and SS energy: 24.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1317.181709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.181709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.886391 (E_RNA) where: Base-Base interactions energy: -933.120 where: short stacking energy: -374.664 Base-Backbone interact. energy: -0.292 local terms energy: -396.473801 where: bonds (distance) C4'-P energy: -78.157 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -82.333 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -110.579 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1314.649021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.649021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.329800 (E_RNA) where: Base-Base interactions energy: -950.503 where: short stacking energy: -391.226 Base-Backbone interact. energy: 0.491 local terms energy: -382.317968 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -77.768 flat angles C4'-P-C4' energy: -81.907 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -101.844 Dist. restrs. and SS energy: 17.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1183.200607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.200607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.658486 (E_RNA) where: Base-Base interactions energy: -864.217 where: short stacking energy: -352.159 Base-Backbone interact. energy: -1.436 local terms energy: -335.005719 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -93.031 Dist. restrs. and SS energy: 17.458 (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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1634.542504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.542504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.375417 (E_RNA) where: Base-Base interactions energy: -1164.355 where: short stacking energy: -483.126 Base-Backbone interact. energy: 0.839 local terms energy: -481.859684 where: bonds (distance) C4'-P energy: -87.362 bonds (distance) P-C4' energy: -87.560 flat angles C4'-P-C4' energy: -104.752 flat angles P-C4'-P energy: -73.674 tors. eta vs tors. theta energy: -128.511 Dist. restrs. and SS energy: 10.833 (S_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: 150 Temperature: 0.950000 Total energy: -1574.547304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.547304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.585004 (E_RNA) where: Base-Base interactions energy: -1134.933 where: short stacking energy: -455.535 Base-Backbone interact. energy: -2.585 local terms energy: -441.066585 where: bonds (distance) C4'-P energy: -87.008 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -95.196 flat angles P-C4'-P energy: -63.873 tors. eta vs tors. theta energy: -131.969 Dist. restrs. and SS energy: 4.038 (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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1537.288480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.288480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.715468 (E_RNA) where: Base-Base interactions energy: -1116.626 where: short stacking energy: -458.070 Base-Backbone interact. energy: -1.510 local terms energy: -429.579018 where: bonds (distance) C4'-P energy: -79.071 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -66.806 tors. eta vs tors. theta energy: -125.681 Dist. restrs. and SS energy: 10.427 (S_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: -1507.599945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.599945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.885905 (E_RNA) where: Base-Base interactions energy: -1091.386 where: short stacking energy: -450.653 Base-Backbone interact. energy: 1.336 local terms energy: -427.835921 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -82.196 flat angles C4'-P-C4' energy: -94.167 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -124.650 Dist. restrs. and SS energy: 10.286 (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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1478.690783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.690783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.350431 (E_RNA) where: Base-Base interactions energy: -1066.618 where: short stacking energy: -426.544 Base-Backbone interact. energy: -0.243 local terms energy: -428.489161 where: bonds (distance) C4'-P energy: -82.816 bonds (distance) P-C4' energy: -82.854 flat angles C4'-P-C4' energy: -83.072 flat angles P-C4'-P energy: -58.758 tors. eta vs tors. theta energy: -120.990 Dist. restrs. and SS energy: 16.660 (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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1415.238918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.238918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.766951 (E_RNA) where: Base-Base interactions energy: -1029.360 where: short stacking energy: -403.472 Base-Backbone interact. energy: 4.430 local terms energy: -400.837131 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -73.810 flat angles C4'-P-C4' energy: -85.825 flat angles P-C4'-P energy: -64.632 tors. eta vs tors. theta energy: -112.810 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1370.025209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.025209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.596208 (E_RNA) where: Base-Base interactions energy: -978.614 where: short stacking energy: -395.223 Base-Backbone interact. energy: -2.693 local terms energy: -409.288602 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -117.657 Dist. restrs. and SS energy: 20.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1304.025284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.025284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.357835 (E_RNA) where: Base-Base interactions energy: -936.038 where: short stacking energy: -371.412 Base-Backbone interact. energy: 3.297 local terms energy: -389.617024 where: bonds (distance) C4'-P energy: -72.589 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -91.550 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -93.896 Dist. restrs. and SS energy: 18.333 (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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1253.499708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.499708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.582789 (E_RNA) where: Base-Base interactions energy: -893.524 where: short stacking energy: -347.246 Base-Backbone interact. energy: -2.628 local terms energy: -370.430536 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -77.881 flat angles C4'-P-C4' energy: -87.153 flat angles P-C4'-P energy: -55.474 tors. eta vs tors. theta energy: -97.078 Dist. restrs. and SS energy: 13.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1181.130980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.130980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.575512 (E_RNA) where: Base-Base interactions energy: -875.821 where: short stacking energy: -347.521 Base-Backbone interact. energy: -2.203 local terms energy: -325.551943 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -95.127 Dist. restrs. and SS energy: 22.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1625.816957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.816957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.737175 (E_RNA) where: Base-Base interactions energy: -1169.034 where: short stacking energy: -466.570 Base-Backbone interact. energy: 2.231 local terms energy: -467.934342 where: bonds (distance) C4'-P energy: -84.526 bonds (distance) P-C4' energy: -90.387 flat angles C4'-P-C4' energy: -102.676 flat angles P-C4'-P energy: -67.814 tors. eta vs tors. theta energy: -122.531 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1583.540966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.540966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.002012 (E_RNA) where: Base-Base interactions energy: -1141.708 where: short stacking energy: -456.659 Base-Backbone interact. energy: -1.824 local terms energy: -448.470694 where: bonds (distance) C4'-P energy: -81.269 bonds (distance) P-C4' energy: -82.238 flat angles C4'-P-C4' energy: -91.944 flat angles P-C4'-P energy: -68.878 tors. eta vs tors. theta energy: -124.141 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1533.444294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.444294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.650693 (E_RNA) where: Base-Base interactions energy: -1114.548 where: short stacking energy: -438.976 Base-Backbone interact. energy: -0.694 local terms energy: -426.408836 where: bonds (distance) C4'-P energy: -64.656 bonds (distance) P-C4' energy: -82.699 flat angles C4'-P-C4' energy: -97.051 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -119.445 Dist. restrs. and SS energy: 8.206 (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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1539.306006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.306006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.817524 (E_RNA) where: Base-Base interactions energy: -1104.290 where: short stacking energy: -446.362 Base-Backbone interact. energy: -0.314 local terms energy: -443.213272 where: bonds (distance) C4'-P energy: -80.024 bonds (distance) P-C4' energy: -73.654 flat angles C4'-P-C4' energy: -89.627 flat angles P-C4'-P energy: -67.057 tors. eta vs tors. theta energy: -132.851 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1487.532009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.532009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.979437 (E_RNA) where: Base-Base interactions energy: -1074.039 where: short stacking energy: -432.158 Base-Backbone interact. energy: -3.256 local terms energy: -423.685041 where: bonds (distance) C4'-P energy: -75.700 bonds (distance) P-C4' energy: -70.669 flat angles C4'-P-C4' energy: -90.053 flat angles P-C4'-P energy: -60.602 tors. eta vs tors. theta energy: -126.660 Dist. restrs. and SS energy: 13.447 (S_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: 151 Temperature: 1.150000 Total energy: -1411.113095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.113095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.948654 (E_RNA) where: Base-Base interactions energy: -1020.739 where: short stacking energy: -402.149 Base-Backbone interact. energy: 0.771 local terms energy: -401.980561 where: bonds (distance) C4'-P energy: -64.406 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -90.329 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -110.066 Dist. restrs. and SS energy: 10.836 (S_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: 151 Temperature: 1.200000 Total energy: -1334.593630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.593630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.107867 (E_RNA) where: Base-Base interactions energy: -975.826 where: short stacking energy: -380.573 Base-Backbone interact. energy: 5.951 local terms energy: -387.232778 where: bonds (distance) C4'-P energy: -72.750 bonds (distance) P-C4' energy: -81.478 flat angles C4'-P-C4' energy: -78.373 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -97.134 Dist. restrs. and SS energy: 22.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1302.977887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.977887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.777474 (E_RNA) where: Base-Base interactions energy: -927.615 where: short stacking energy: -369.558 Base-Backbone interact. energy: 1.654 local terms energy: -384.816338 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -69.094 flat angles C4'-P-C4' energy: -85.606 flat angles P-C4'-P energy: -64.411 tors. eta vs tors. theta energy: -94.440 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1256.484221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.484221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.246799 (E_RNA) where: Base-Base interactions energy: -895.292 where: short stacking energy: -348.486 Base-Backbone interact. energy: 3.430 local terms energy: -373.385073 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -78.690 flat angles C4'-P-C4' energy: -80.966 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1205.150594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.150594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.201127 (E_RNA) where: Base-Base interactions energy: -893.119 where: short stacking energy: -351.769 Base-Backbone interact. energy: 1.853 local terms energy: -336.934800 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -93.851 Dist. restrs. and SS energy: 23.051 (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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1606.107303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.107303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.749843 (E_RNA) where: Base-Base interactions energy: -1160.635 where: short stacking energy: -463.034 Base-Backbone interact. energy: -0.798 local terms energy: -451.316603 where: bonds (distance) C4'-P energy: -84.034 bonds (distance) P-C4' energy: -84.103 flat angles C4'-P-C4' energy: -93.171 flat angles P-C4'-P energy: -59.351 tors. eta vs tors. theta energy: -130.658 Dist. restrs. and SS energy: 6.643 (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: 152 Temperature: 0.950000 Total energy: -1575.769132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.769132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.618411 (E_RNA) where: Base-Base interactions energy: -1143.047 where: short stacking energy: -447.507 Base-Backbone interact. energy: -2.014 local terms energy: -438.557308 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -81.729 flat angles C4'-P-C4' energy: -101.756 flat angles P-C4'-P energy: -60.092 tors. eta vs tors. theta energy: -114.654 Dist. restrs. and SS energy: 7.849 (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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1544.292862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.292862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.667568 (E_RNA) where: Base-Base interactions energy: -1096.767 where: short stacking energy: -450.216 Base-Backbone interact. energy: -1.527 local terms energy: -453.373426 where: bonds (distance) C4'-P energy: -81.797 bonds (distance) P-C4' energy: -77.515 flat angles C4'-P-C4' energy: -102.929 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -123.130 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1529.914429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.914429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.683018 (E_RNA) where: Base-Base interactions energy: -1107.625 where: short stacking energy: -451.780 Base-Backbone interact. energy: -3.964 local terms energy: -430.093558 where: bonds (distance) C4'-P energy: -81.325 bonds (distance) P-C4' energy: -78.738 flat angles C4'-P-C4' energy: -88.885 flat angles P-C4'-P energy: -58.578 tors. eta vs tors. theta energy: -122.568 Dist. restrs. and SS energy: 11.769 (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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1490.537152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.537152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.875290 (E_RNA) where: Base-Base interactions energy: -1086.530 where: short stacking energy: -450.330 Base-Backbone interact. energy: 0.528 local terms energy: -418.872831 where: bonds (distance) C4'-P energy: -70.887 bonds (distance) P-C4' energy: -80.618 flat angles C4'-P-C4' energy: -85.681 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -127.541 Dist. restrs. and SS energy: 14.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1445.183972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.183972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.461804 (E_RNA) where: Base-Base interactions energy: -1034.242 where: short stacking energy: -415.430 Base-Backbone interact. energy: -1.529 local terms energy: -413.690355 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -80.300 flat angles C4'-P-C4' energy: -90.314 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -113.282 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1354.543290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.543290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.982399 (E_RNA) where: Base-Base interactions energy: -994.021 where: short stacking energy: -382.777 Base-Backbone interact. energy: -2.515 local terms energy: -385.446863 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -71.440 flat angles C4'-P-C4' energy: -88.098 flat angles P-C4'-P energy: -50.833 tors. eta vs tors. theta energy: -110.423 Dist. restrs. and SS energy: 27.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1323.606113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.606113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.608970 (E_RNA) where: Base-Base interactions energy: -975.689 where: short stacking energy: -385.154 Base-Backbone interact. energy: -1.151 local terms energy: -362.768140 where: bonds (distance) C4'-P energy: -73.225 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -91.321 Dist. restrs. and SS energy: 16.003 (S_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: 152 Temperature: 1.300000 Total energy: -1254.311417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.311417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.240523 (E_RNA) where: Base-Base interactions energy: -918.929 where: short stacking energy: -362.653 Base-Backbone interact. energy: 0.873 local terms energy: -348.184701 where: bonds (distance) C4'-P energy: -73.623 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -79.555 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -104.448 Dist. restrs. and SS energy: 11.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1231.147839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.147839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.219091 (E_RNA) where: Base-Base interactions energy: -904.783 where: short stacking energy: -350.575 Base-Backbone interact. energy: -3.261 local terms energy: -345.175929 where: bonds (distance) C4'-P energy: -62.846 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -77.404 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -94.038 Dist. restrs. and SS energy: 22.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1612.582546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.582546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.552306 (E_RNA) where: Base-Base interactions energy: -1162.464 where: short stacking energy: -454.704 Base-Backbone interact. energy: 1.552 local terms energy: -459.640435 where: bonds (distance) C4'-P energy: -72.618 bonds (distance) P-C4' energy: -83.539 flat angles C4'-P-C4' energy: -98.389 flat angles P-C4'-P energy: -75.646 tors. eta vs tors. theta energy: -129.449 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1559.227777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.227777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.562938 (E_RNA) where: Base-Base interactions energy: -1128.355 where: short stacking energy: -446.827 Base-Backbone interact. energy: -2.092 local terms energy: -440.116071 where: bonds (distance) C4'-P energy: -75.950 bonds (distance) P-C4' energy: -82.887 flat angles C4'-P-C4' energy: -91.377 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -125.093 Dist. restrs. and SS energy: 11.335 (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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1548.243295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.243295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.006397 (E_RNA) where: Base-Base interactions energy: -1113.254 where: short stacking energy: -449.173 Base-Backbone interact. energy: -1.062 local terms energy: -439.690359 where: bonds (distance) C4'-P energy: -75.038 bonds (distance) P-C4' energy: -79.754 flat angles C4'-P-C4' energy: -95.409 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -125.667 Dist. restrs. and SS energy: 5.763 (S_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: 153 Temperature: 1.050000 Total energy: -1515.498479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.498479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.478733 (E_RNA) where: Base-Base interactions energy: -1076.196 where: short stacking energy: -425.725 Base-Backbone interact. energy: -1.473 local terms energy: -441.809042 where: bonds (distance) C4'-P energy: -86.585 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -96.838 flat angles P-C4'-P energy: -61.268 tors. eta vs tors. theta energy: -124.674 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1479.825431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.825431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.485986 (E_RNA) where: Base-Base interactions energy: -1080.301 where: short stacking energy: -416.779 Base-Backbone interact. energy: -2.080 local terms energy: -411.104844 where: bonds (distance) C4'-P energy: -68.340 bonds (distance) P-C4' energy: -70.735 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -121.256 Dist. restrs. and SS energy: 13.661 (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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1407.151329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.151329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.580573 (E_RNA) where: Base-Base interactions energy: -1030.844 where: short stacking energy: -409.501 Base-Backbone interact. energy: 0.338 local terms energy: -385.074730 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -76.063 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -112.215 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1365.068026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.068026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.926062 (E_RNA) where: Base-Base interactions energy: -994.607 where: short stacking energy: -404.081 Base-Backbone interact. energy: -3.161 local terms energy: -388.158607 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -79.451 flat angles C4'-P-C4' energy: -71.678 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -111.948 Dist. restrs. and SS energy: 20.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1264.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.048484 (E_RNA) where: Base-Base interactions energy: -909.011 where: short stacking energy: -364.861 Base-Backbone interact. energy: -0.591 local terms energy: -370.446434 where: bonds (distance) C4'-P energy: -78.409 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -75.231 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -93.681 Dist. restrs. and SS energy: 15.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1300.291249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.291249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.752985 (E_RNA) where: Base-Base interactions energy: -963.984 where: short stacking energy: -385.183 Base-Backbone interact. energy: -1.180 local terms energy: -344.588742 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -104.014 Dist. restrs. and SS energy: 9.462 (S_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: 153 Temperature: 1.350000 Total energy: -1222.139204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.139204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.259112 (E_RNA) where: Base-Base interactions energy: -899.769 where: short stacking energy: -367.590 Base-Backbone interact. energy: 0.442 local terms energy: -347.932758 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -103.854 Dist. restrs. and SS energy: 25.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1603.669614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.669614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.804063 (E_RNA) where: Base-Base interactions energy: -1144.422 where: short stacking energy: -456.509 Base-Backbone interact. energy: -1.538 local terms energy: -466.843689 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -95.071 flat angles C4'-P-C4' energy: -102.699 flat angles P-C4'-P energy: -62.885 tors. eta vs tors. theta energy: -136.912 Dist. restrs. and SS energy: 9.134 (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: 154 Temperature: 0.950000 Total energy: -1558.044799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.044799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.096544 (E_RNA) where: Base-Base interactions energy: -1106.102 where: short stacking energy: -442.189 Base-Backbone interact. energy: -2.012 local terms energy: -457.982403 where: bonds (distance) C4'-P energy: -86.901 bonds (distance) P-C4' energy: -84.610 flat angles C4'-P-C4' energy: -92.963 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -123.655 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1540.408365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.408365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.780409 (E_RNA) where: Base-Base interactions energy: -1102.166 where: short stacking energy: -455.458 Base-Backbone interact. energy: -2.943 local terms energy: -441.671606 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -94.653 flat angles P-C4'-P energy: -69.659 tors. eta vs tors. theta energy: -123.399 Dist. restrs. and SS energy: 6.372 (S_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: 154 Temperature: 1.050000 Total energy: -1508.145498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.145498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.576587 (E_RNA) where: Base-Base interactions energy: -1075.409 where: short stacking energy: -431.947 Base-Backbone interact. energy: -2.436 local terms energy: -438.731704 where: bonds (distance) C4'-P energy: -77.883 bonds (distance) P-C4' energy: -85.244 flat angles C4'-P-C4' energy: -91.050 flat angles P-C4'-P energy: -65.711 tors. eta vs tors. theta energy: -118.844 Dist. restrs. and SS energy: 8.431 (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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1469.699806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.699806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.056126 (E_RNA) where: Base-Base interactions energy: -1059.906 where: short stacking energy: -436.936 Base-Backbone interact. energy: -1.869 local terms energy: -418.281060 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -76.956 flat angles C4'-P-C4' energy: -77.957 flat angles P-C4'-P energy: -61.380 tors. eta vs tors. theta energy: -131.613 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1426.976616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.976616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.369386 (E_RNA) where: Base-Base interactions energy: -1042.954 where: short stacking energy: -414.168 Base-Backbone interact. energy: -0.180 local terms energy: -391.235171 where: bonds (distance) C4'-P energy: -65.701 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -118.320 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1371.067365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.067365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.776586 (E_RNA) where: Base-Base interactions energy: -1009.906 where: short stacking energy: -403.550 Base-Backbone interact. energy: -2.657 local terms energy: -381.213270 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -84.858 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -116.453 Dist. restrs. and SS energy: 22.709 (S_DIST_RNA) chem. 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: -1296.364273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.364273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.759424 (E_RNA) where: Base-Base interactions energy: -946.267 where: short stacking energy: -390.598 Base-Backbone interact. energy: -0.995 local terms energy: -363.498038 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -72.338 flat angles C4'-P-C4' energy: -71.075 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -102.406 Dist. restrs. and SS energy: 14.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1270.935428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.935428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.380209 (E_RNA) where: Base-Base interactions energy: -939.311 where: short stacking energy: -360.602 Base-Backbone interact. energy: 1.563 local terms energy: -344.632675 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -97.720 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1209.399132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.399132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.401962 (E_RNA) where: Base-Base interactions energy: -888.696 where: short stacking energy: -345.969 Base-Backbone interact. energy: 1.067 local terms energy: -352.773047 where: bonds (distance) C4'-P energy: -63.615 bonds (distance) P-C4' energy: -75.652 flat angles C4'-P-C4' energy: -87.443 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -89.168 Dist. restrs. and SS energy: 31.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1615.866169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.866169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.299738 (E_RNA) where: Base-Base interactions energy: -1159.633 where: short stacking energy: -457.624 Base-Backbone interact. energy: -2.715 local terms energy: -461.952249 where: bonds (distance) C4'-P energy: -85.072 bonds (distance) P-C4' energy: -79.321 flat angles C4'-P-C4' energy: -102.476 flat angles P-C4'-P energy: -70.818 tors. eta vs tors. theta energy: -124.266 Dist. restrs. and SS energy: 8.434 (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: 155 Temperature: 0.950000 Total energy: -1573.532777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.532777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.452441 (E_RNA) where: Base-Base interactions energy: -1123.488 where: short stacking energy: -427.681 Base-Backbone interact. energy: -1.646 local terms energy: -456.318632 where: bonds (distance) C4'-P energy: -86.766 bonds (distance) P-C4' energy: -90.971 flat angles C4'-P-C4' energy: -97.831 flat angles P-C4'-P energy: -62.045 tors. eta vs tors. theta energy: -118.705 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: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1548.680075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.680075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.250443 (E_RNA) where: Base-Base interactions energy: -1108.246 where: short stacking energy: -466.968 Base-Backbone interact. energy: -1.859 local terms energy: -445.144927 where: bonds (distance) C4'-P energy: -77.914 bonds (distance) P-C4' energy: -82.213 flat angles C4'-P-C4' energy: -92.741 flat angles P-C4'-P energy: -68.342 tors. eta vs tors. theta energy: -123.934 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1476.061597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.061597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.076376 (E_RNA) where: Base-Base interactions energy: -1062.776 where: short stacking energy: -424.418 Base-Backbone interact. energy: 0.023 local terms energy: -425.323463 where: bonds (distance) C4'-P energy: -77.676 bonds (distance) P-C4' energy: -72.171 flat angles C4'-P-C4' energy: -91.669 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -125.179 Dist. restrs. and SS energy: 12.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1458.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.414679 (E_RNA) where: Base-Base interactions energy: -1050.250 where: short stacking energy: -411.830 Base-Backbone interact. energy: -3.041 local terms energy: -413.123818 where: bonds (distance) C4'-P energy: -70.454 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -88.523 flat angles P-C4'-P energy: -66.830 tors. eta vs tors. theta energy: -117.509 Dist. restrs. and SS energy: 7.685 (S_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: 155 Temperature: 1.150000 Total energy: -1435.683992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.683992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.200947 (E_RNA) where: Base-Base interactions energy: -1036.823 where: short stacking energy: -422.256 Base-Backbone interact. energy: -1.701 local terms energy: -410.676419 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -71.418 flat angles C4'-P-C4' energy: -88.774 flat angles P-C4'-P energy: -56.845 tors. eta vs tors. theta energy: -116.903 Dist. restrs. and SS energy: 13.517 (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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1354.769876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.769876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.948213 (E_RNA) where: Base-Base interactions energy: -982.776 where: short stacking energy: -397.966 Base-Backbone interact. energy: 2.726 local terms energy: -396.898054 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -76.886 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -58.317 tors. eta vs tors. theta energy: -106.553 Dist. restrs. and SS energy: 22.178 (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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1298.283186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.283186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.692446 (E_RNA) where: Base-Base interactions energy: -945.724 where: short stacking energy: -367.681 Base-Backbone interact. energy: 0.301 local terms energy: -362.270112 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -99.366 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1282.998458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.998458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.423071 (E_RNA) where: Base-Base interactions energy: -941.898 where: short stacking energy: -369.910 Base-Backbone interact. energy: 0.535 local terms energy: -354.060664 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -88.086 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -96.480 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1213.182584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.182584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.916713 (E_RNA) where: Base-Base interactions energy: -893.993 where: short stacking energy: -356.101 Base-Backbone interact. energy: 1.578 local terms energy: -354.502110 where: bonds (distance) C4'-P energy: -71.575 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -75.333 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: 33.734 (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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1629.901926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.901926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.119449 (E_RNA) where: Base-Base interactions energy: -1181.922 where: short stacking energy: -487.515 Base-Backbone interact. energy: -2.161 local terms energy: -456.036871 where: bonds (distance) C4'-P energy: -79.592 bonds (distance) P-C4' energy: -89.411 flat angles C4'-P-C4' energy: -93.239 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -134.823 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1566.457024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.457024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.679272 (E_RNA) where: Base-Base interactions energy: -1120.841 where: short stacking energy: -453.470 Base-Backbone interact. energy: -0.835 local terms energy: -450.003336 where: bonds (distance) C4'-P energy: -83.601 bonds (distance) P-C4' energy: -76.516 flat angles C4'-P-C4' energy: -93.185 flat angles P-C4'-P energy: -66.863 tors. eta vs tors. theta energy: -129.838 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: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1542.980805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.980805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.436367 (E_RNA) where: Base-Base interactions energy: -1106.971 where: short stacking energy: -457.966 Base-Backbone interact. energy: -1.928 local terms energy: -442.536813 where: bonds (distance) C4'-P energy: -73.517 bonds (distance) P-C4' energy: -77.008 flat angles C4'-P-C4' energy: -94.261 flat angles P-C4'-P energy: -64.206 tors. eta vs tors. theta energy: -133.546 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1507.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.283000 (E_RNA) where: Base-Base interactions energy: -1092.142 where: short stacking energy: -452.469 Base-Backbone interact. energy: -1.466 local terms energy: -421.675267 where: bonds (distance) C4'-P energy: -77.536 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -82.950 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -123.131 Dist. restrs. and SS energy: 7.288 (S_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: -1504.479978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.479978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.057070 (E_RNA) where: Base-Base interactions energy: -1084.267 where: short stacking energy: -432.222 Base-Backbone interact. energy: 4.643 local terms energy: -436.433232 where: bonds (distance) C4'-P energy: -86.311 bonds (distance) P-C4' energy: -80.777 flat angles C4'-P-C4' energy: -89.156 flat angles P-C4'-P energy: -56.852 tors. eta vs tors. theta energy: -123.338 Dist. restrs. and SS energy: 11.577 (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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1423.249617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.249617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.067862 (E_RNA) where: Base-Base interactions energy: -1038.750 where: short stacking energy: -417.728 Base-Backbone interact. energy: -0.130 local terms energy: -395.187534 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -86.274 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -114.815 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1323.412039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.412039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.244917 (E_RNA) where: Base-Base interactions energy: -967.026 where: short stacking energy: -387.435 Base-Backbone interact. energy: 0.338 local terms energy: -370.557492 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -110.030 Dist. restrs. and SS energy: 13.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1319.104053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.104053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.590171 (E_RNA) where: Base-Base interactions energy: -961.719 where: short stacking energy: -373.258 Base-Backbone interact. energy: -4.310 local terms energy: -378.561063 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -108.268 Dist. restrs. and SS energy: 25.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1226.851777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.851777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.578350 (E_RNA) where: Base-Base interactions energy: -883.332 where: short stacking energy: -352.346 Base-Backbone interact. energy: 0.178 local terms energy: -366.424678 where: bonds (distance) C4'-P energy: -74.112 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -86.152 flat angles P-C4'-P energy: -54.313 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: 22.727 (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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1231.348051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.348051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.898533 (E_RNA) where: Base-Base interactions energy: -892.471 where: short stacking energy: -352.267 Base-Backbone interact. energy: 10.379 local terms energy: -373.806303 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -87.390 flat angles P-C4'-P energy: -61.275 tors. eta vs tors. theta energy: -97.107 Dist. restrs. and SS energy: 24.550 (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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1612.311945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.311945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.300392 (E_RNA) where: Base-Base interactions energy: -1154.196 where: short stacking energy: -476.345 Base-Backbone interact. energy: 1.437 local terms energy: -469.541843 where: bonds (distance) C4'-P energy: -84.388 bonds (distance) P-C4' energy: -84.653 flat angles C4'-P-C4' energy: -99.707 flat angles P-C4'-P energy: -68.418 tors. eta vs tors. theta energy: -132.376 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1563.684705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.684705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.010220 (E_RNA) where: Base-Base interactions energy: -1131.809 where: short stacking energy: -471.001 Base-Backbone interact. energy: -2.161 local terms energy: -439.040931 where: bonds (distance) C4'-P energy: -72.581 bonds (distance) P-C4' energy: -76.672 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -57.990 tors. eta vs tors. theta energy: -135.003 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1541.209826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.209826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.209492 (E_RNA) where: Base-Base interactions energy: -1108.478 where: short stacking energy: -434.213 Base-Backbone interact. energy: 1.119 local terms energy: -439.849876 where: bonds (distance) C4'-P energy: -83.442 bonds (distance) P-C4' energy: -82.587 flat angles C4'-P-C4' energy: -89.258 flat angles P-C4'-P energy: -64.980 tors. eta vs tors. theta energy: -119.583 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1479.183461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.183461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.923792 (E_RNA) where: Base-Base interactions energy: -1070.843 where: short stacking energy: -447.424 Base-Backbone interact. energy: 7.326 local terms energy: -428.406995 where: bonds (distance) C4'-P energy: -78.239 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -87.157 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -119.867 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: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1470.548993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.548993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.666150 (E_RNA) where: Base-Base interactions energy: -1061.477 where: short stacking energy: -442.820 Base-Backbone interact. energy: 0.024 local terms energy: -417.213881 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -74.348 flat angles C4'-P-C4' energy: -96.122 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -126.239 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1374.655455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.655455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.970491 (E_RNA) where: Base-Base interactions energy: -989.906 where: short stacking energy: -395.046 Base-Backbone interact. energy: -0.408 local terms energy: -392.656981 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -93.223 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -110.199 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1383.474884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.474884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.314892 (E_RNA) where: Base-Base interactions energy: -1003.539 where: short stacking energy: -400.739 Base-Backbone interact. energy: 4.654 local terms energy: -390.429761 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -94.593 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -106.830 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1334.243028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.243028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.522209 (E_RNA) where: Base-Base interactions energy: -970.123 where: short stacking energy: -389.329 Base-Backbone interact. energy: -0.039 local terms energy: -391.360434 where: bonds (distance) C4'-P energy: -86.572 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -82.737 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -109.873 Dist. restrs. and SS energy: 27.279 (S_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: -1259.613478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.613478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.325784 (E_RNA) where: Base-Base interactions energy: -894.810 where: short stacking energy: -370.449 Base-Backbone interact. energy: -0.318 local terms energy: -380.197534 where: bonds (distance) C4'-P energy: -75.797 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -82.772 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -91.586 Dist. restrs. and SS energy: 15.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1210.266474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.266474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.538022 (E_RNA) where: Base-Base interactions energy: -866.290 where: short stacking energy: -352.319 Base-Backbone interact. energy: -0.308 local terms energy: -370.940571 where: bonds (distance) C4'-P energy: -79.275 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -80.993 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -94.881 Dist. restrs. and SS energy: 27.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1583.456057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.456057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.446028 (E_RNA) where: Base-Base interactions energy: -1148.027 where: short stacking energy: -467.852 Base-Backbone interact. energy: 0.516 local terms energy: -445.935861 where: bonds (distance) C4'-P energy: -80.679 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -84.443 flat angles P-C4'-P energy: -66.867 tors. eta vs tors. theta energy: -125.949 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1588.768893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.768893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.015803 (E_RNA) where: Base-Base interactions energy: -1134.816 where: short stacking energy: -458.408 Base-Backbone interact. energy: -1.462 local terms energy: -461.738152 where: bonds (distance) C4'-P energy: -82.294 bonds (distance) P-C4' energy: -76.966 flat angles C4'-P-C4' energy: -100.109 flat angles P-C4'-P energy: -70.560 tors. eta vs tors. theta energy: -131.809 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1552.896490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.896490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.682484 (E_RNA) where: Base-Base interactions energy: -1104.802 where: short stacking energy: -456.981 Base-Backbone interact. energy: -1.739 local terms energy: -454.141966 where: bonds (distance) C4'-P energy: -91.785 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -97.562 flat angles P-C4'-P energy: -64.186 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: 7.786 (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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1504.024006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.415673 (E_RNA) where: Base-Base interactions energy: -1101.721 where: short stacking energy: -439.968 Base-Backbone interact. energy: -0.113 local terms energy: -412.581447 where: bonds (distance) C4'-P energy: -69.677 bonds (distance) P-C4' energy: -78.977 flat angles C4'-P-C4' energy: -86.968 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -121.188 Dist. restrs. and SS energy: 10.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1499.822535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.822535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.711359 (E_RNA) where: Base-Base interactions energy: -1084.023 where: short stacking energy: -453.027 Base-Backbone interact. energy: -1.200 local terms energy: -424.488813 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -84.564 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -64.914 tors. eta vs tors. theta energy: -115.231 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1399.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.984586 (E_RNA) where: Base-Base interactions energy: -1022.657 where: short stacking energy: -414.178 Base-Backbone interact. energy: 0.153 local terms energy: -385.480269 where: bonds (distance) C4'-P energy: -73.792 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -86.416 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -113.704 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1378.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.372387 (E_RNA) where: Base-Base interactions energy: -996.797 where: short stacking energy: -388.461 Base-Backbone interact. energy: 0.921 local terms energy: -389.496832 where: bonds (distance) C4'-P energy: -68.980 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -91.538 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -106.227 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1337.733343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.733343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.026920 (E_RNA) where: Base-Base interactions energy: -970.308 where: short stacking energy: -391.955 Base-Backbone interact. energy: -3.210 local terms energy: -393.509058 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -84.651 flat angles C4'-P-C4' energy: -81.601 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -107.124 Dist. restrs. and SS energy: 29.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1245.860837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.860837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.632833 (E_RNA) where: Base-Base interactions energy: -899.447 where: short stacking energy: -366.883 Base-Backbone interact. energy: -0.380 local terms energy: -359.805133 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -102.150 Dist. restrs. and SS energy: 13.772 (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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1208.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.449811 (E_RNA) where: Base-Base interactions energy: -885.308 where: short stacking energy: -345.868 Base-Backbone interact. energy: 1.453 local terms energy: -338.594535 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1597.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.102104 (E_RNA) where: Base-Base interactions energy: -1159.489 where: short stacking energy: -475.229 Base-Backbone interact. energy: 3.815 local terms energy: -453.427965 where: bonds (distance) C4'-P energy: -79.229 bonds (distance) P-C4' energy: -83.285 flat angles C4'-P-C4' energy: -92.576 flat angles P-C4'-P energy: -63.912 tors. eta vs tors. theta energy: -134.426 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1574.314921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.314921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.961576 (E_RNA) where: Base-Base interactions energy: -1118.129 where: short stacking energy: -463.359 Base-Backbone interact. energy: -2.316 local terms energy: -466.516249 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -83.173 flat angles C4'-P-C4' energy: -98.670 flat angles P-C4'-P energy: -73.101 tors. eta vs tors. theta energy: -134.889 Dist. restrs. and SS energy: 12.647 (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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1546.769325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.769325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.677466 (E_RNA) where: Base-Base interactions energy: -1116.152 where: short stacking energy: -451.096 Base-Backbone interact. energy: -0.697 local terms energy: -439.827669 where: bonds (distance) C4'-P energy: -80.193 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -93.519 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -129.027 Dist. restrs. and SS energy: 9.908 (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: 159 Temperature: 1.050000 Total energy: -1482.087617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.087617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.829419 (E_RNA) where: Base-Base interactions energy: -1078.846 where: short stacking energy: -412.338 Base-Backbone interact. energy: -3.574 local terms energy: -417.409466 where: bonds (distance) C4'-P energy: -73.093 bonds (distance) P-C4' energy: -74.292 flat angles C4'-P-C4' energy: -91.719 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -116.734 Dist. restrs. and SS energy: 17.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1458.606104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.590813 (E_RNA) where: Base-Base interactions energy: -1045.058 where: short stacking energy: -427.471 Base-Backbone interact. energy: 1.883 local terms energy: -423.415559 where: bonds (distance) C4'-P energy: -81.706 bonds (distance) P-C4' energy: -81.721 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -122.862 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: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1443.955093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.955093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.648604 (E_RNA) where: Base-Base interactions energy: -1044.029 where: short stacking energy: -420.811 Base-Backbone interact. energy: -0.544 local terms energy: -409.075526 where: bonds (distance) C4'-P energy: -74.393 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -90.252 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -125.535 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1344.107974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.107974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.074841 (E_RNA) where: Base-Base interactions energy: -975.189 where: short stacking energy: -393.004 Base-Backbone interact. energy: -0.140 local terms energy: -379.746282 where: bonds (distance) C4'-P energy: -72.057 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -109.427 Dist. restrs. and SS energy: 10.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1263.391728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.391728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.608655 (E_RNA) where: Base-Base interactions energy: -924.843 where: short stacking energy: -369.767 Base-Backbone interact. energy: -0.184 local terms energy: -352.581901 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -70.267 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -101.048 Dist. restrs. and SS energy: 14.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1262.069558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.069558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.398861 (E_RNA) where: Base-Base interactions energy: -937.450 where: short stacking energy: -379.019 Base-Backbone interact. energy: 0.091 local terms energy: -355.040247 where: bonds (distance) C4'-P energy: -75.648 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -87.526 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 30.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1202.927272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.927272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.012298 (E_RNA) where: Base-Base interactions energy: -876.312 where: short stacking energy: -345.415 Base-Backbone interact. energy: 5.086 local terms energy: -370.786419 where: bonds (distance) C4'-P energy: -76.395 bonds (distance) P-C4' energy: -77.630 flat angles C4'-P-C4' energy: -84.125 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -93.685 Dist. restrs. and SS energy: 39.085 (S_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: 160 Temperature: 0.900000 Total energy: -1604.355329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.355329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.140171 (E_RNA) where: Base-Base interactions energy: -1138.849 where: short stacking energy: -462.438 Base-Backbone interact. energy: -5.772 local terms energy: -466.519642 where: bonds (distance) C4'-P energy: -85.050 bonds (distance) P-C4' energy: -76.058 flat angles C4'-P-C4' energy: -98.035 flat angles P-C4'-P energy: -70.707 tors. eta vs tors. theta energy: -136.669 Dist. restrs. and SS energy: 6.785 (S_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: 160 Temperature: 0.950000 Total energy: -1570.595190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.595190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.923420 (E_RNA) where: Base-Base interactions energy: -1125.915 where: short stacking energy: -463.539 Base-Backbone interact. energy: 0.549 local terms energy: -454.557261 where: bonds (distance) C4'-P energy: -78.043 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -101.421 flat angles P-C4'-P energy: -70.434 tors. eta vs tors. theta energy: -135.379 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1548.247259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.247259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.292766 (E_RNA) where: Base-Base interactions energy: -1132.188 where: short stacking energy: -450.101 Base-Backbone interact. energy: 0.851 local terms energy: -427.955580 where: bonds (distance) C4'-P energy: -71.772 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -94.401 flat angles P-C4'-P energy: -65.940 tors. eta vs tors. theta energy: -123.375 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1514.214788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.214788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.018894 (E_RNA) where: Base-Base interactions energy: -1091.517 where: short stacking energy: -442.865 Base-Backbone interact. energy: 0.650 local terms energy: -435.151135 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -87.283 flat angles C4'-P-C4' energy: -88.242 flat angles P-C4'-P energy: -68.175 tors. eta vs tors. theta energy: -127.556 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1470.438101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.438101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.364187 (E_RNA) where: Base-Base interactions energy: -1069.471 where: short stacking energy: -416.686 Base-Backbone interact. energy: -0.589 local terms energy: -406.304855 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -69.165 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -68.152 tors. eta vs tors. theta energy: -111.564 Dist. restrs. and SS energy: 5.926 (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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1425.671723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.671723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.095561 (E_RNA) where: Base-Base interactions energy: -1040.413 where: short stacking energy: -429.881 Base-Backbone interact. energy: -1.505 local terms energy: -394.177429 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -123.458 Dist. restrs. and SS energy: 10.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1281.907714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.907714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.056871 (E_RNA) where: Base-Base interactions energy: -913.562 where: short stacking energy: -370.894 Base-Backbone interact. energy: -1.276 local terms energy: -383.219091 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -94.280 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -95.065 Dist. restrs. and SS energy: 16.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1280.947694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.947694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.783344 (E_RNA) where: Base-Base interactions energy: -928.759 where: short stacking energy: -377.599 Base-Backbone interact. energy: 1.834 local terms energy: -363.858154 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -75.854 flat angles C4'-P-C4' energy: -79.920 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -97.436 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1253.490537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.490537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.360448 (E_RNA) where: Base-Base interactions energy: -933.701 where: short stacking energy: -346.219 Base-Backbone interact. energy: 0.828 local terms energy: -342.487827 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -82.736 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -89.555 Dist. restrs. and SS energy: 21.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1172.496116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.496116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.523744 (E_RNA) where: Base-Base interactions energy: -880.866 where: short stacking energy: -341.956 Base-Backbone interact. energy: -1.054 local terms energy: -316.602814 where: bonds (distance) C4'-P energy: -66.352 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -84.602 Dist. restrs. and SS energy: 26.028 (S_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: 161 Temperature: 0.900000 Total energy: -1608.751233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.751233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.516909 (E_RNA) where: Base-Base interactions energy: -1165.018 where: short stacking energy: -488.947 Base-Backbone interact. energy: -1.096 local terms energy: -451.402716 where: bonds (distance) C4'-P energy: -79.063 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -98.129 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -132.566 Dist. restrs. and SS energy: 8.766 (S_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: 161 Temperature: 0.950000 Total energy: -1587.619973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.619973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.746790 (E_RNA) where: Base-Base interactions energy: -1163.177 where: short stacking energy: -475.068 Base-Backbone interact. energy: -0.756 local terms energy: -435.814008 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -79.770 flat angles C4'-P-C4' energy: -85.370 flat angles P-C4'-P energy: -63.587 tors. eta vs tors. theta energy: -127.545 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1563.128282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.128282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.181709 (E_RNA) where: Base-Base interactions energy: -1130.682 where: short stacking energy: -449.119 Base-Backbone interact. energy: -3.260 local terms energy: -440.239278 where: bonds (distance) C4'-P energy: -74.198 bonds (distance) P-C4' energy: -86.762 flat angles C4'-P-C4' energy: -97.914 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -121.493 Dist. restrs. and SS energy: 11.053 (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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1518.486901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.486901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.894496 (E_RNA) where: Base-Base interactions energy: -1115.447 where: short stacking energy: -447.626 Base-Backbone interact. energy: 4.467 local terms energy: -412.914736 where: bonds (distance) C4'-P energy: -72.732 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -88.686 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -125.116 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1483.651766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.651766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.337319 (E_RNA) where: Base-Base interactions energy: -1068.828 where: short stacking energy: -431.490 Base-Backbone interact. energy: -0.400 local terms energy: -420.109131 where: bonds (distance) C4'-P energy: -69.386 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -89.880 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -126.788 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1430.177376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.177376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.483911 (E_RNA) where: Base-Base interactions energy: -1028.792 where: short stacking energy: -386.938 Base-Backbone interact. energy: -0.601 local terms energy: -404.090685 where: bonds (distance) C4'-P energy: -71.761 bonds (distance) P-C4' energy: -70.170 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -60.497 tors. eta vs tors. theta energy: -117.484 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1311.633629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.633629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.841781 (E_RNA) where: Base-Base interactions energy: -978.566 where: short stacking energy: -391.010 Base-Backbone interact. energy: 0.902 local terms energy: -340.177928 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -104.734 Dist. restrs. and SS energy: 6.208 (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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1272.641952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.641952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.288357 (E_RNA) where: Base-Base interactions energy: -939.258 where: short stacking energy: -380.832 Base-Backbone interact. energy: 0.486 local terms energy: -348.516061 where: bonds (distance) C4'-P energy: -74.123 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -98.544 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1252.762300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.762300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.287993 (E_RNA) where: Base-Base interactions energy: -915.702 where: short stacking energy: -355.040 Base-Backbone interact. energy: -2.058 local terms energy: -362.527900 where: bonds (distance) C4'-P energy: -71.276 bonds (distance) P-C4' energy: -64.703 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -94.632 Dist. restrs. and SS energy: 27.526 (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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1169.106528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.106528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.475729 (E_RNA) where: Base-Base interactions energy: -854.577 where: short stacking energy: -351.466 Base-Backbone interact. energy: -2.053 local terms energy: -333.846252 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -91.886 Dist. restrs. and SS energy: 21.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1607.896497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.896497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.263160 (E_RNA) where: Base-Base interactions energy: -1134.906 where: short stacking energy: -457.587 Base-Backbone interact. energy: -1.433 local terms energy: -482.924050 where: bonds (distance) C4'-P energy: -89.496 bonds (distance) P-C4' energy: -90.450 flat angles C4'-P-C4' energy: -99.611 flat angles P-C4'-P energy: -70.465 tors. eta vs tors. theta energy: -132.903 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1573.246042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.246042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.066380 (E_RNA) where: Base-Base interactions energy: -1118.983 where: short stacking energy: -452.931 Base-Backbone interact. energy: -2.734 local terms energy: -462.349288 where: bonds (distance) C4'-P energy: -86.140 bonds (distance) P-C4' energy: -87.164 flat angles C4'-P-C4' energy: -95.247 flat angles P-C4'-P energy: -69.761 tors. eta vs tors. theta energy: -124.038 Dist. restrs. and SS energy: 10.820 (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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1542.341196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.341196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.937146 (E_RNA) where: Base-Base interactions energy: -1109.984 where: short stacking energy: -451.880 Base-Backbone interact. energy: -1.290 local terms energy: -439.663322 where: bonds (distance) C4'-P energy: -74.060 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -89.741 flat angles P-C4'-P energy: -67.884 tors. eta vs tors. theta energy: -131.422 Dist. restrs. and SS energy: 8.596 (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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1495.880473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.880473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.975710 (E_RNA) where: Base-Base interactions energy: -1066.164 where: short stacking energy: -424.734 Base-Backbone interact. energy: -3.189 local terms energy: -434.622561 where: bonds (distance) C4'-P energy: -71.903 bonds (distance) P-C4' energy: -92.981 flat angles C4'-P-C4' energy: -93.605 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -119.060 Dist. restrs. and SS energy: 8.095 (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: 162 Temperature: 1.100000 Total energy: -1481.396930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.396930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.362396 (E_RNA) where: Base-Base interactions energy: -1061.649 where: short stacking energy: -441.923 Base-Backbone interact. energy: 4.916 local terms energy: -430.628748 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -88.361 flat angles C4'-P-C4' energy: -93.051 flat angles P-C4'-P energy: -58.299 tors. eta vs tors. theta energy: -122.991 Dist. restrs. and SS energy: 5.965 (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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1431.278225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.278225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.042580 (E_RNA) where: Base-Base interactions energy: -1052.119 where: short stacking energy: -427.296 Base-Backbone interact. energy: 1.858 local terms energy: -388.781442 where: bonds (distance) C4'-P energy: -70.400 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -87.030 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -122.058 Dist. restrs. and SS energy: 7.764 (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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1362.262645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.262645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.887224 (E_RNA) where: Base-Base interactions energy: -971.469 where: short stacking energy: -398.021 Base-Backbone interact. energy: -1.906 local terms energy: -406.511911 where: bonds (distance) C4'-P energy: -77.806 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -110.937 Dist. restrs. and SS energy: 17.625 (S_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: 162 Temperature: 1.250000 Total energy: -1272.422698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.422698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.705032 (E_RNA) where: Base-Base interactions energy: -898.487 where: short stacking energy: -361.423 Base-Backbone interact. energy: -2.207 local terms energy: -385.010496 where: bonds (distance) C4'-P energy: -71.892 bonds (distance) P-C4' energy: -83.321 flat angles C4'-P-C4' energy: -88.730 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -94.023 Dist. restrs. and SS energy: 13.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1266.828905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.828905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.085313 (E_RNA) where: Base-Base interactions energy: -922.264 where: short stacking energy: -369.999 Base-Backbone interact. energy: -0.095 local terms energy: -377.726050 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -61.993 tors. eta vs tors. theta energy: -100.340 Dist. restrs. and SS energy: 33.256 (S_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: 162 Temperature: 1.350000 Total energy: -1206.128234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.128234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.453290 (E_RNA) where: Base-Base interactions energy: -868.736 where: short stacking energy: -361.453 Base-Backbone interact. energy: 0.141 local terms energy: -364.858873 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -78.944 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -90.647 Dist. restrs. and SS energy: 27.325 (S_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: 163 Temperature: 0.900000 Total energy: -1612.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.933307 (E_RNA) where: Base-Base interactions energy: -1155.188 where: short stacking energy: -478.480 Base-Backbone interact. energy: 1.157 local terms energy: -472.902325 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -91.695 flat angles C4'-P-C4' energy: -104.577 flat angles P-C4'-P energy: -63.180 tors. eta vs tors. theta energy: -131.715 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1584.391718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.391718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.086372 (E_RNA) where: Base-Base interactions energy: -1144.476 where: short stacking energy: -455.491 Base-Backbone interact. energy: -0.902 local terms energy: -450.708743 where: bonds (distance) C4'-P energy: -92.768 bonds (distance) P-C4' energy: -76.312 flat angles C4'-P-C4' energy: -92.671 flat angles P-C4'-P energy: -58.394 tors. eta vs tors. theta energy: -130.564 Dist. restrs. and SS energy: 11.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1527.926299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.926299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.204910 (E_RNA) where: Base-Base interactions energy: -1101.048 where: short stacking energy: -431.265 Base-Backbone interact. energy: -2.797 local terms energy: -431.359886 where: bonds (distance) C4'-P energy: -73.126 bonds (distance) P-C4' energy: -78.666 flat angles C4'-P-C4' energy: -94.606 flat angles P-C4'-P energy: -64.770 tors. eta vs tors. theta energy: -120.192 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1505.431507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.431507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.719043 (E_RNA) where: Base-Base interactions energy: -1079.444 where: short stacking energy: -436.196 Base-Backbone interact. energy: -1.002 local terms energy: -435.273559 where: bonds (distance) C4'-P energy: -76.120 bonds (distance) P-C4' energy: -76.621 flat angles C4'-P-C4' energy: -86.930 flat angles P-C4'-P energy: -68.748 tors. eta vs tors. theta energy: -126.854 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1459.599598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.599598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.000681 (E_RNA) where: Base-Base interactions energy: -1048.478 where: short stacking energy: -415.484 Base-Backbone interact. energy: 0.506 local terms energy: -418.028621 where: bonds (distance) C4'-P energy: -79.322 bonds (distance) P-C4' energy: -84.861 flat angles C4'-P-C4' energy: -94.003 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -115.265 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1434.743933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.743933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.329802 (E_RNA) where: Base-Base interactions energy: -1045.469 where: short stacking energy: -414.733 Base-Backbone interact. energy: -0.254 local terms energy: -399.606668 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -89.315 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -118.869 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1362.742294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.742294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.022773 (E_RNA) where: Base-Base interactions energy: -981.285 where: short stacking energy: -405.146 Base-Backbone interact. energy: -3.028 local terms energy: -388.709258 where: bonds (distance) C4'-P energy: -66.982 bonds (distance) P-C4' energy: -73.025 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: 10.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1313.808724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.808724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.074445 (E_RNA) where: Base-Base interactions energy: -960.734 where: short stacking energy: -379.240 Base-Backbone interact. energy: -0.358 local terms energy: -372.982128 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -61.196 tors. eta vs tors. theta energy: -109.069 Dist. restrs. and SS energy: 20.266 (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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1230.115291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.354419 (E_RNA) where: Base-Base interactions energy: -874.061 where: short stacking energy: -336.394 Base-Backbone interact. energy: -0.950 local terms energy: -373.343004 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -81.522 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -90.618 Dist. restrs. and SS energy: 18.239 (S_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: 163 Temperature: 1.350000 Total energy: -1219.503721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.503721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.950091 (E_RNA) where: Base-Base interactions energy: -890.144 where: short stacking energy: -336.423 Base-Backbone interact. energy: 4.923 local terms energy: -358.729132 where: bonds (distance) C4'-P energy: -79.894 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: 24.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1603.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.132326 (E_RNA) where: Base-Base interactions energy: -1159.448 where: short stacking energy: -467.209 Base-Backbone interact. energy: 4.116 local terms energy: -458.800370 where: bonds (distance) C4'-P energy: -88.251 bonds (distance) P-C4' energy: -86.591 flat angles C4'-P-C4' energy: -98.123 flat angles P-C4'-P energy: -65.477 tors. eta vs tors. theta energy: -120.359 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1563.282168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.282168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.409190 (E_RNA) where: Base-Base interactions energy: -1134.406 where: short stacking energy: -450.352 Base-Backbone interact. energy: -0.857 local terms energy: -440.147038 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -83.661 flat angles C4'-P-C4' energy: -93.691 flat angles P-C4'-P energy: -74.689 tors. eta vs tors. theta energy: -117.293 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1558.342556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.342556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.651584 (E_RNA) where: Base-Base interactions energy: -1123.521 where: short stacking energy: -455.960 Base-Backbone interact. energy: -3.728 local terms energy: -440.402368 where: bonds (distance) C4'-P energy: -83.346 bonds (distance) P-C4' energy: -81.008 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -61.898 tors. eta vs tors. theta energy: -122.355 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1489.341084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.341084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.095486 (E_RNA) where: Base-Base interactions energy: -1066.360 where: short stacking energy: -441.030 Base-Backbone interact. energy: -2.349 local terms energy: -432.386615 where: bonds (distance) C4'-P energy: -74.996 bonds (distance) P-C4' energy: -79.057 flat angles C4'-P-C4' energy: -95.753 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -124.095 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1479.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.799094 (E_RNA) where: Base-Base interactions energy: -1061.353 where: short stacking energy: -426.149 Base-Backbone interact. energy: -0.355 local terms energy: -425.091450 where: bonds (distance) C4'-P energy: -70.400 bonds (distance) P-C4' energy: -76.328 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -66.031 tors. eta vs tors. theta energy: -127.190 Dist. restrs. and SS energy: 7.397 (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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1426.845701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.845701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.238238 (E_RNA) where: Base-Base interactions energy: -1019.093 where: short stacking energy: -412.857 Base-Backbone interact. energy: -0.610 local terms energy: -416.534778 where: bonds (distance) C4'-P energy: -76.968 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -94.959 flat angles P-C4'-P energy: -67.590 tors. eta vs tors. theta energy: -111.816 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1324.478068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.478068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.792415 (E_RNA) where: Base-Base interactions energy: -950.877 where: short stacking energy: -375.574 Base-Backbone interact. energy: -1.480 local terms energy: -381.435379 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -112.116 Dist. restrs. and SS energy: 9.314 (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: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1332.683297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.683297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.233976 (E_RNA) where: Base-Base interactions energy: -967.761 where: short stacking energy: -376.617 Base-Backbone interact. energy: -1.275 local terms energy: -386.198061 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -75.886 flat angles C4'-P-C4' energy: -84.423 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -108.002 Dist. restrs. and SS energy: 22.551 (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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1229.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.171588 (E_RNA) where: Base-Base interactions energy: -868.994 where: short stacking energy: -335.797 Base-Backbone interact. energy: -2.757 local terms energy: -379.421315 where: bonds (distance) C4'-P energy: -71.342 bonds (distance) P-C4' energy: -78.428 flat angles C4'-P-C4' energy: -81.757 flat angles P-C4'-P energy: -51.924 tors. eta vs tors. theta energy: -95.970 Dist. restrs. and SS energy: 21.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1171.555315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.555315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.865289 (E_RNA) where: Base-Base interactions energy: -850.925 where: short stacking energy: -340.957 Base-Backbone interact. energy: 2.616 local terms energy: -348.555468 where: bonds (distance) C4'-P energy: -64.944 bonds (distance) P-C4' energy: -76.667 flat angles C4'-P-C4' energy: -80.731 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -86.569 Dist. restrs. and SS energy: 25.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1609.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.269211 (E_RNA) where: Base-Base interactions energy: -1158.985 where: short stacking energy: -477.337 Base-Backbone interact. energy: -1.857 local terms energy: -457.426957 where: bonds (distance) C4'-P energy: -81.080 bonds (distance) P-C4' energy: -85.153 flat angles C4'-P-C4' energy: -98.687 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -132.873 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1569.481879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.481879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.212862 (E_RNA) where: Base-Base interactions energy: -1132.509 where: short stacking energy: -450.220 Base-Backbone interact. energy: -2.234 local terms energy: -442.469823 where: bonds (distance) C4'-P energy: -78.772 bonds (distance) P-C4' energy: -79.072 flat angles C4'-P-C4' energy: -93.124 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -128.159 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1544.728120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.728120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.742627 (E_RNA) where: Base-Base interactions energy: -1109.461 where: short stacking energy: -434.421 Base-Backbone interact. energy: -0.309 local terms energy: -442.972130 where: bonds (distance) C4'-P energy: -78.138 bonds (distance) P-C4' energy: -85.661 flat angles C4'-P-C4' energy: -90.666 flat angles P-C4'-P energy: -68.625 tors. eta vs tors. theta energy: -119.882 Dist. restrs. and SS energy: 8.015 (S_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: -1483.206405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.206405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.555148 (E_RNA) where: Base-Base interactions energy: -1070.695 where: short stacking energy: -418.097 Base-Backbone interact. energy: 0.873 local terms energy: -426.733903 where: bonds (distance) C4'-P energy: -86.372 bonds (distance) P-C4' energy: -84.686 flat angles C4'-P-C4' energy: -85.580 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -120.838 Dist. restrs. and SS energy: 13.349 (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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1490.889907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.889907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.503883 (E_RNA) where: Base-Base interactions energy: -1079.748 where: short stacking energy: -446.587 Base-Backbone interact. energy: -0.365 local terms energy: -421.390747 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -96.961 flat angles P-C4'-P energy: -60.296 tors. eta vs tors. theta energy: -122.580 Dist. restrs. and SS energy: 10.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1410.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.986566 (E_RNA) where: Base-Base interactions energy: -1005.958 where: short stacking energy: -390.718 Base-Backbone interact. energy: 0.366 local terms energy: -411.394586 where: bonds (distance) C4'-P energy: -85.097 bonds (distance) P-C4' energy: -79.745 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -110.865 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1304.985579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.985579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.938105 (E_RNA) where: Base-Base interactions energy: -952.247 where: short stacking energy: -390.694 Base-Backbone interact. energy: -1.763 local terms energy: -365.927691 where: bonds (distance) C4'-P energy: -65.000 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -53.720 tors. eta vs tors. theta energy: -107.745 Dist. restrs. and SS energy: 14.953 (S_DIST_RNA) chem. 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: -1324.102390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.102390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.404565 (E_RNA) where: Base-Base interactions energy: -973.931 where: short stacking energy: -410.993 Base-Backbone interact. energy: -1.556 local terms energy: -377.917667 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -118.497 Dist. restrs. and SS energy: 29.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1228.190367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.190367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.890858 (E_RNA) where: Base-Base interactions energy: -905.728 where: short stacking energy: -346.489 Base-Backbone interact. energy: -0.851 local terms energy: -334.311779 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -69.496 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -80.802 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1194.348629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.348629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.694957 (E_RNA) where: Base-Base interactions energy: -877.748 where: short stacking energy: -361.067 Base-Backbone interact. energy: 1.375 local terms energy: -342.321733 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: 24.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1604.261964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.261964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.444133 (E_RNA) where: Base-Base interactions energy: -1154.462 where: short stacking energy: -477.313 Base-Backbone interact. energy: -0.906 local terms energy: -458.076555 where: bonds (distance) C4'-P energy: -84.898 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -102.479 flat angles P-C4'-P energy: -68.815 tors. eta vs tors. theta energy: -127.115 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1584.904232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.904232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.845007 (E_RNA) where: Base-Base interactions energy: -1129.223 where: short stacking energy: -453.833 Base-Backbone interact. energy: 0.659 local terms energy: -463.280654 where: bonds (distance) C4'-P energy: -83.406 bonds (distance) P-C4' energy: -89.884 flat angles C4'-P-C4' energy: -94.311 flat angles P-C4'-P energy: -65.148 tors. eta vs tors. theta energy: -130.532 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1536.205024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.205024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.097070 (E_RNA) where: Base-Base interactions energy: -1101.636 where: short stacking energy: -457.725 Base-Backbone interact. energy: -3.077 local terms energy: -442.383829 where: bonds (distance) C4'-P energy: -74.919 bonds (distance) P-C4' energy: -94.426 flat angles C4'-P-C4' energy: -94.103 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -123.772 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1499.370867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.370867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.880239 (E_RNA) where: Base-Base interactions energy: -1069.684 where: short stacking energy: -417.799 Base-Backbone interact. energy: -1.410 local terms energy: -436.786763 where: bonds (distance) C4'-P energy: -88.089 bonds (distance) P-C4' energy: -78.086 flat angles C4'-P-C4' energy: -87.927 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -119.079 Dist. restrs. and SS energy: 8.509 (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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1461.158733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.158733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.553049 (E_RNA) where: Base-Base interactions energy: -1035.070 where: short stacking energy: -410.394 Base-Backbone interact. energy: -1.446 local terms energy: -434.036370 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -84.108 flat angles C4'-P-C4' energy: -97.757 flat angles P-C4'-P energy: -62.616 tors. eta vs tors. theta energy: -116.398 Dist. restrs. and SS energy: 9.394 (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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1427.559098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.559098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.835073 (E_RNA) where: Base-Base interactions energy: -1050.879 where: short stacking energy: -427.121 Base-Backbone interact. energy: -0.843 local terms energy: -390.112473 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -78.215 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -115.219 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1370.356960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.356960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.602304 (E_RNA) where: Base-Base interactions energy: -995.817 where: short stacking energy: -414.114 Base-Backbone interact. energy: -1.625 local terms energy: -394.160239 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -75.575 flat angles C4'-P-C4' energy: -82.492 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -104.880 Dist. restrs. and SS energy: 21.245 (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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1296.457488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.457488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.144475 (E_RNA) where: Base-Base interactions energy: -938.385 where: short stacking energy: -374.907 Base-Backbone interact. energy: -1.931 local terms energy: -370.828479 where: bonds (distance) C4'-P energy: -74.065 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -80.840 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -106.656 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1229.130335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.130335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.562000 (E_RNA) where: Base-Base interactions energy: -899.010 where: short stacking energy: -363.358 Base-Backbone interact. energy: 2.376 local terms energy: -352.928031 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -76.220 flat angles C4'-P-C4' energy: -74.093 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -99.867 Dist. restrs. and SS energy: 20.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1178.914815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.914815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.236796 (E_RNA) where: Base-Base interactions energy: -842.865 where: short stacking energy: -361.658 Base-Backbone interact. energy: 0.699 local terms energy: -360.071362 where: bonds (distance) C4'-P energy: -76.444 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -83.510 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -92.381 Dist. restrs. and SS energy: 23.322 (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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1598.006889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.006889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.940878 (E_RNA) where: Base-Base interactions energy: -1157.185 where: short stacking energy: -481.914 Base-Backbone interact. energy: 0.617 local terms energy: -450.372945 where: bonds (distance) C4'-P energy: -74.985 bonds (distance) P-C4' energy: -87.045 flat angles C4'-P-C4' energy: -103.498 flat angles P-C4'-P energy: -59.397 tors. eta vs tors. theta energy: -125.448 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1584.363236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.363236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.532478 (E_RNA) where: Base-Base interactions energy: -1126.876 where: short stacking energy: -444.936 Base-Backbone interact. energy: -2.765 local terms energy: -464.891833 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -86.682 flat angles C4'-P-C4' energy: -96.873 flat angles P-C4'-P energy: -70.053 tors. eta vs tors. theta energy: -127.543 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1533.240860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.240860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.009477 (E_RNA) where: Base-Base interactions energy: -1092.395 where: short stacking energy: -438.502 Base-Backbone interact. energy: -1.335 local terms energy: -451.279293 where: bonds (distance) C4'-P energy: -77.281 bonds (distance) P-C4' energy: -86.452 flat angles C4'-P-C4' energy: -97.149 flat angles P-C4'-P energy: -67.994 tors. eta vs tors. theta energy: -122.405 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1518.668796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.668796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.721012 (E_RNA) where: Base-Base interactions energy: -1106.312 where: short stacking energy: -443.127 Base-Backbone interact. energy: 1.414 local terms energy: -417.822995 where: bonds (distance) C4'-P energy: -86.038 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -86.276 flat angles P-C4'-P energy: -64.269 tors. eta vs tors. theta energy: -116.942 Dist. restrs. and SS energy: 4.052 (S_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: 167 Temperature: 1.100000 Total energy: -1473.774198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.774198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.886020 (E_RNA) where: Base-Base interactions energy: -1092.297 where: short stacking energy: -410.528 Base-Backbone interact. energy: -0.479 local terms energy: -392.109585 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -89.020 flat angles P-C4'-P energy: -58.349 tors. eta vs tors. theta energy: -111.592 Dist. restrs. and SS energy: 11.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1412.329459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.329459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.537590 (E_RNA) where: Base-Base interactions energy: -1056.625 where: short stacking energy: -428.525 Base-Backbone interact. energy: 0.465 local terms energy: -373.377406 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -82.145 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -114.332 Dist. restrs. and SS energy: 17.208 (S_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: 167 Temperature: 1.200000 Total energy: -1341.240851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.240851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.125243 (E_RNA) where: Base-Base interactions energy: -956.944 where: short stacking energy: -402.727 Base-Backbone interact. energy: -1.102 local terms energy: -408.079343 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -77.754 flat angles C4'-P-C4' energy: -94.674 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -109.981 Dist. restrs. and SS energy: 24.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1308.156903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.156903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.497092 (E_RNA) where: Base-Base interactions energy: -958.505 where: short stacking energy: -391.758 Base-Backbone interact. energy: -2.217 local terms energy: -359.774997 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -75.426 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -108.070 Dist. restrs. and SS energy: 12.340 (S_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: 167 Temperature: 1.300000 Total energy: -1251.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.903570 (E_RNA) where: Base-Base interactions energy: -924.186 where: short stacking energy: -366.069 Base-Backbone interact. energy: -1.345 local terms energy: -340.372466 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -72.839 flat angles P-C4'-P energy: -56.942 tors. eta vs tors. theta energy: -90.887 Dist. restrs. and SS energy: 14.226 (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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1184.545321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.545321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.932932 (E_RNA) where: Base-Base interactions energy: -847.999 where: short stacking energy: -343.839 Base-Backbone interact. energy: -0.639 local terms energy: -353.294813 where: bonds (distance) C4'-P energy: -77.391 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -90.499 Dist. restrs. and SS energy: 17.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1615.325905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.325905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.209479 (E_RNA) where: Base-Base interactions energy: -1173.333 where: short stacking energy: -475.092 Base-Backbone interact. energy: -0.876 local terms energy: -455.000642 where: bonds (distance) C4'-P energy: -73.364 bonds (distance) P-C4' energy: -83.541 flat angles C4'-P-C4' energy: -99.697 flat angles P-C4'-P energy: -63.957 tors. eta vs tors. theta energy: -134.442 Dist. restrs. and SS energy: 13.884 (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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1569.408372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.408372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.870957 (E_RNA) where: Base-Base interactions energy: -1118.310 where: short stacking energy: -443.492 Base-Backbone interact. energy: -1.546 local terms energy: -458.014864 where: bonds (distance) C4'-P energy: -88.169 bonds (distance) P-C4' energy: -87.918 flat angles C4'-P-C4' energy: -96.444 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -123.149 Dist. restrs. and SS energy: 8.463 (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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1530.941597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.518768 (E_RNA) where: Base-Base interactions energy: -1101.588 where: short stacking energy: -437.326 Base-Backbone interact. energy: -1.063 local terms energy: -441.867012 where: bonds (distance) C4'-P energy: -71.843 bonds (distance) P-C4' energy: -78.287 flat angles C4'-P-C4' energy: -96.549 flat angles P-C4'-P energy: -70.221 tors. eta vs tors. theta energy: -124.966 Dist. restrs. and SS energy: 13.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1505.657974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.657974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.363904 (E_RNA) where: Base-Base interactions energy: -1085.164 where: short stacking energy: -437.258 Base-Backbone interact. energy: -0.687 local terms energy: -424.513090 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -84.334 flat angles C4'-P-C4' energy: -85.014 flat angles P-C4'-P energy: -61.840 tors. eta vs tors. theta energy: -121.145 Dist. restrs. and SS energy: 4.706 (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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1477.453215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.453215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.473080 (E_RNA) where: Base-Base interactions energy: -1059.989 where: short stacking energy: -411.616 Base-Backbone interact. energy: -2.177 local terms energy: -424.307163 where: bonds (distance) C4'-P energy: -83.142 bonds (distance) P-C4' energy: -78.071 flat angles C4'-P-C4' energy: -86.767 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -111.357 Dist. restrs. and SS energy: 9.020 (S_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: 168 Temperature: 1.150000 Total energy: -1411.683809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.683809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.981164 (E_RNA) where: Base-Base interactions energy: -1021.838 where: short stacking energy: -399.663 Base-Backbone interact. energy: -1.048 local terms energy: -395.095844 where: bonds (distance) C4'-P energy: -88.206 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -113.403 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1326.846016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.846016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.984918 (E_RNA) where: Base-Base interactions energy: -982.045 where: short stacking energy: -398.294 Base-Backbone interact. energy: 0.265 local terms energy: -367.204793 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -72.349 flat angles C4'-P-C4' energy: -85.907 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -104.070 Dist. restrs. and SS energy: 22.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1282.721714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.721714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.490466 (E_RNA) where: Base-Base interactions energy: -911.153 where: short stacking energy: -377.464 Base-Backbone interact. energy: -0.447 local terms energy: -385.890218 where: bonds (distance) C4'-P energy: -73.955 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -81.245 flat angles P-C4'-P energy: -55.958 tors. eta vs tors. theta energy: -104.559 Dist. restrs. and SS energy: 14.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1246.859990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.859990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.166931 (E_RNA) where: Base-Base interactions energy: -916.835 where: short stacking energy: -363.379 Base-Backbone interact. energy: -2.943 local terms energy: -342.388809 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -69.321 flat angles C4'-P-C4' energy: -79.517 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -95.196 Dist. restrs. and SS energy: 15.307 (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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1199.125748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.125748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.295154 (E_RNA) where: Base-Base interactions energy: -857.359 where: short stacking energy: -338.618 Base-Backbone interact. energy: -2.170 local terms energy: -361.766162 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -68.919 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -94.236 Dist. restrs. and SS energy: 22.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1624.612075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.612075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.245868 (E_RNA) where: Base-Base interactions energy: -1190.114 where: short stacking energy: -470.805 Base-Backbone interact. energy: -1.294 local terms energy: -446.837032 where: bonds (distance) C4'-P energy: -70.661 bonds (distance) P-C4' energy: -82.739 flat angles C4'-P-C4' energy: -91.722 flat angles P-C4'-P energy: -67.888 tors. eta vs tors. theta energy: -133.827 Dist. restrs. and SS energy: 13.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1565.149301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.149301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.822880 (E_RNA) where: Base-Base interactions energy: -1127.663 where: short stacking energy: -455.523 Base-Backbone interact. energy: -0.286 local terms energy: -447.874322 where: bonds (distance) C4'-P energy: -82.646 bonds (distance) P-C4' energy: -90.593 flat angles C4'-P-C4' energy: -95.865 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -122.284 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1532.038644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.038644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.343661 (E_RNA) where: Base-Base interactions energy: -1099.787 where: short stacking energy: -458.126 Base-Backbone interact. energy: -0.994 local terms energy: -443.562617 where: bonds (distance) C4'-P energy: -79.024 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -97.475 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -129.044 Dist. restrs. and SS energy: 12.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1545.804866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.804866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.029569 (E_RNA) where: Base-Base interactions energy: -1121.166 where: short stacking energy: -432.577 Base-Backbone interact. energy: -0.959 local terms energy: -429.904525 where: bonds (distance) C4'-P energy: -70.350 bonds (distance) P-C4' energy: -81.602 flat angles C4'-P-C4' energy: -97.277 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -115.475 Dist. restrs. and SS energy: 6.225 (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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1469.738544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.738544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.561657 (E_RNA) where: Base-Base interactions energy: -1076.833 where: short stacking energy: -423.866 Base-Backbone interact. energy: 1.281 local terms energy: -404.009621 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -85.718 flat angles C4'-P-C4' energy: -85.388 flat angles P-C4'-P energy: -51.164 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1356.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.804435 (E_RNA) where: Base-Base interactions energy: -975.275 where: short stacking energy: -405.500 Base-Backbone interact. energy: -3.290 local terms energy: -400.238788 where: bonds (distance) C4'-P energy: -73.765 bonds (distance) P-C4' energy: -77.404 flat angles C4'-P-C4' energy: -82.566 flat angles P-C4'-P energy: -60.074 tors. eta vs tors. theta energy: -106.430 Dist. restrs. and SS energy: 22.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1391.446226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.446226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.907099 (E_RNA) where: Base-Base interactions energy: -1000.512 where: short stacking energy: -384.982 Base-Backbone interact. energy: -0.805 local terms energy: -403.590735 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -80.888 flat angles C4'-P-C4' energy: -84.998 flat angles P-C4'-P energy: -56.943 tors. eta vs tors. theta energy: -114.476 Dist. restrs. and SS energy: 13.461 (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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1270.337760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.337760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.309553 (E_RNA) where: Base-Base interactions energy: -903.786 where: short stacking energy: -354.764 Base-Backbone interact. energy: -3.354 local terms energy: -375.169964 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -99.996 Dist. restrs. and SS energy: 11.972 (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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1240.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.504189 (E_RNA) where: Base-Base interactions energy: -894.230 where: short stacking energy: -365.923 Base-Backbone interact. energy: 3.789 local terms energy: -362.063367 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -70.639 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -97.070 Dist. restrs. and SS energy: 12.494 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1169.702260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.702260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.736369 (E_RNA) where: Base-Base interactions energy: -862.115 where: short stacking energy: -332.220 Base-Backbone interact. energy: 9.471 local terms energy: -340.092637 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -52.348 tors. eta vs tors. theta energy: -88.211 Dist. restrs. and SS energy: 23.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1597.720282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.984838 (E_RNA) where: Base-Base interactions energy: -1168.703 where: short stacking energy: -459.151 Base-Backbone interact. energy: -2.661 local terms energy: -437.620889 where: bonds (distance) C4'-P energy: -71.367 bonds (distance) P-C4' energy: -87.047 flat angles C4'-P-C4' energy: -88.045 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -128.742 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1597.630946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.630946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.755902 (E_RNA) where: Base-Base interactions energy: -1162.027 where: short stacking energy: -463.390 Base-Backbone interact. energy: 0.983 local terms energy: -446.712193 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -89.282 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -130.885 Dist. restrs. and SS energy: 10.125 (S_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: 170 Temperature: 1.000000 Total energy: -1562.888632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.888632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.570591 (E_RNA) where: Base-Base interactions energy: -1124.528 where: short stacking energy: -443.788 Base-Backbone interact. energy: -1.812 local terms energy: -441.231100 where: bonds (distance) C4'-P energy: -83.005 bonds (distance) P-C4' energy: -82.215 flat angles C4'-P-C4' energy: -87.866 flat angles P-C4'-P energy: -62.778 tors. eta vs tors. theta energy: -125.369 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1496.851643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.851643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.065162 (E_RNA) where: Base-Base interactions energy: -1097.220 where: short stacking energy: -438.397 Base-Backbone interact. energy: 0.614 local terms energy: -422.459937 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -88.362 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -123.963 Dist. restrs. and SS energy: 22.214 (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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1494.827702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.827702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.183277 (E_RNA) where: Base-Base interactions energy: -1064.750 where: short stacking energy: -413.937 Base-Backbone interact. energy: 1.014 local terms energy: -440.447452 where: bonds (distance) C4'-P energy: -79.885 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -91.280 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -121.878 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1354.313039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.952532 (E_RNA) where: Base-Base interactions energy: -987.962 where: short stacking energy: -394.404 Base-Backbone interact. energy: 0.312 local terms energy: -392.302309 where: bonds (distance) C4'-P energy: -68.888 bonds (distance) P-C4' energy: -76.716 flat angles C4'-P-C4' energy: -83.967 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -106.204 Dist. restrs. and SS energy: 25.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1406.719467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.719467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.603463 (E_RNA) where: Base-Base interactions energy: -1035.850 where: short stacking energy: -402.733 Base-Backbone interact. energy: -2.464 local terms energy: -378.290078 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -72.015 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -107.230 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1297.971467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.971467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.524618 (E_RNA) where: Base-Base interactions energy: -924.521 where: short stacking energy: -386.149 Base-Backbone interact. energy: 0.609 local terms energy: -384.613201 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -74.758 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -113.920 Dist. restrs. and SS energy: 10.553 (S_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: 170 Temperature: 1.300000 Total energy: -1223.184281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.184281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.207200 (E_RNA) where: Base-Base interactions energy: -876.652 where: short stacking energy: -340.944 Base-Backbone interact. energy: -1.637 local terms energy: -375.918488 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -74.904 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -60.357 tors. eta vs tors. theta energy: -98.445 Dist. restrs. and SS energy: 31.023 (S_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: -1201.375086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.375086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.744588 (E_RNA) where: Base-Base interactions energy: -874.070 where: short stacking energy: -357.814 Base-Backbone interact. energy: -2.179 local terms energy: -346.496078 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -89.348 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -89.249 Dist. restrs. and SS energy: 21.370 (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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1599.137392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.137392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.659439 (E_RNA) where: Base-Base interactions energy: -1144.684 where: short stacking energy: -467.195 Base-Backbone interact. energy: -1.509 local terms energy: -459.465550 where: bonds (distance) C4'-P energy: -80.912 bonds (distance) P-C4' energy: -87.209 flat angles C4'-P-C4' energy: -92.250 flat angles P-C4'-P energy: -64.075 tors. eta vs tors. theta energy: -135.020 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1584.360145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.360145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.878920 (E_RNA) where: Base-Base interactions energy: -1143.807 where: short stacking energy: -460.623 Base-Backbone interact. energy: -3.935 local terms energy: -447.136715 where: bonds (distance) C4'-P energy: -82.824 bonds (distance) P-C4' energy: -76.478 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -69.162 tors. eta vs tors. theta energy: -127.324 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1561.131217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.131217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.519337 (E_RNA) where: Base-Base interactions energy: -1111.059 where: short stacking energy: -445.173 Base-Backbone interact. energy: -2.141 local terms energy: -453.320180 where: bonds (distance) C4'-P energy: -83.355 bonds (distance) P-C4' energy: -81.376 flat angles C4'-P-C4' energy: -97.995 flat angles P-C4'-P energy: -64.794 tors. eta vs tors. theta energy: -125.800 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1504.379149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.379149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.774006 (E_RNA) where: Base-Base interactions energy: -1082.921 where: short stacking energy: -437.845 Base-Backbone interact. energy: 0.818 local terms energy: -434.670634 where: bonds (distance) C4'-P energy: -68.800 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -98.136 flat angles P-C4'-P energy: -69.673 tors. eta vs tors. theta energy: -124.844 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1483.716051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.716051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.582617 (E_RNA) where: Base-Base interactions energy: -1067.699 where: short stacking energy: -429.682 Base-Backbone interact. energy: 1.093 local terms energy: -430.976672 where: bonds (distance) C4'-P energy: -80.594 bonds (distance) P-C4' energy: -83.811 flat angles C4'-P-C4' energy: -85.977 flat angles P-C4'-P energy: -59.972 tors. eta vs tors. theta energy: -120.622 Dist. restrs. and SS energy: 13.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1442.359586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.359586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.484309 (E_RNA) where: Base-Base interactions energy: -1048.026 where: short stacking energy: -432.955 Base-Backbone interact. energy: -1.525 local terms energy: -405.934157 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -73.144 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -55.914 tors. eta vs tors. theta energy: -120.224 Dist. restrs. and SS energy: 13.125 (S_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: -1307.906665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.906665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.882998 (E_RNA) where: Base-Base interactions energy: -951.491 where: short stacking energy: -391.135 Base-Backbone interact. energy: -1.146 local terms energy: -385.245930 where: bonds (distance) C4'-P energy: -67.449 bonds (distance) P-C4' energy: -84.406 flat angles C4'-P-C4' energy: -83.196 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -97.603 Dist. restrs. and SS energy: 29.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1288.127356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.127356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.391606 (E_RNA) where: Base-Base interactions energy: -931.428 where: short stacking energy: -390.626 Base-Backbone interact. energy: 0.567 local terms energy: -374.530631 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -80.454 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -108.313 Dist. restrs. and SS energy: 17.264 (S_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: 171 Temperature: 1.300000 Total energy: -1210.596648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.596648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.960116 (E_RNA) where: Base-Base interactions energy: -890.849 where: short stacking energy: -346.469 Base-Backbone interact. energy: -1.589 local terms energy: -342.521995 where: bonds (distance) C4'-P energy: -76.504 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -75.667 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: 24.363 (S_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: -1165.444894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.444894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.220494 (E_RNA) where: Base-Base interactions energy: -829.747 where: short stacking energy: -322.929 Base-Backbone interact. energy: 1.084 local terms energy: -354.557974 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -76.496 flat angles C4'-P-C4' energy: -83.618 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: 17.776 (S_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: 172 Temperature: 0.900000 Total energy: -1614.223962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.223962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.791712 (E_RNA) where: Base-Base interactions energy: -1148.384 where: short stacking energy: -469.231 Base-Backbone interact. energy: -5.606 local terms energy: -469.801215 where: bonds (distance) C4'-P energy: -91.682 bonds (distance) P-C4' energy: -87.478 flat angles C4'-P-C4' energy: -92.058 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -135.277 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1606.920318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.920318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.712493 (E_RNA) where: Base-Base interactions energy: -1153.759 where: short stacking energy: -475.236 Base-Backbone interact. energy: -2.677 local terms energy: -460.276848 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -79.362 flat angles C4'-P-C4' energy: -99.842 flat angles P-C4'-P energy: -65.990 tors. eta vs tors. theta energy: -132.976 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1564.162533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.162533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.332122 (E_RNA) where: Base-Base interactions energy: -1124.673 where: short stacking energy: -458.867 Base-Backbone interact. energy: -0.358 local terms energy: -443.301621 where: bonds (distance) C4'-P energy: -78.872 bonds (distance) P-C4' energy: -84.532 flat angles C4'-P-C4' energy: -94.896 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -126.561 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1499.554308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.554308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.157340 (E_RNA) where: Base-Base interactions energy: -1066.195 where: short stacking energy: -427.061 Base-Backbone interact. energy: 3.238 local terms energy: -445.199976 where: bonds (distance) C4'-P energy: -85.005 bonds (distance) P-C4' energy: -81.074 flat angles C4'-P-C4' energy: -92.794 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -128.153 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1471.018226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.018226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.591041 (E_RNA) where: Base-Base interactions energy: -1073.558 where: short stacking energy: -438.726 Base-Backbone interact. energy: 4.232 local terms energy: -416.265416 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -90.368 flat angles P-C4'-P energy: -56.170 tors. eta vs tors. theta energy: -126.931 Dist. restrs. and SS energy: 14.573 (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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1428.538000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.538000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.189890 (E_RNA) where: Base-Base interactions energy: -1024.404 where: short stacking energy: -422.551 Base-Backbone interact. energy: -2.885 local terms energy: -412.901649 where: bonds (distance) C4'-P energy: -81.948 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -85.341 flat angles P-C4'-P energy: -63.557 tors. eta vs tors. theta energy: -118.031 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1298.495970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.495970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.709300 (E_RNA) where: Base-Base interactions energy: -956.977 where: short stacking energy: -373.205 Base-Backbone interact. energy: -0.787 local terms energy: -357.945593 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -78.879 flat angles P-C4'-P energy: -62.286 tors. eta vs tors. theta energy: -98.650 Dist. restrs. and SS energy: 17.213 (S_DIST_RNA) chem. 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: -1280.575975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.575975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.358780 (E_RNA) where: Base-Base interactions energy: -930.765 where: short stacking energy: -378.557 Base-Backbone interact. energy: -1.478 local terms energy: -361.115936 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -74.942 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -103.843 Dist. restrs. and SS energy: 12.783 (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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1234.046503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.046503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.729597 (E_RNA) where: Base-Base interactions energy: -907.899 where: short stacking energy: -370.790 Base-Backbone interact. energy: -2.816 local terms energy: -337.014823 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -86.818 Dist. restrs. and SS energy: 13.683 (S_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: 172 Temperature: 1.350000 Total energy: -1198.134974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.134974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.001950 (E_RNA) where: Base-Base interactions energy: -842.287 where: short stacking energy: -334.035 Base-Backbone interact. energy: -2.830 local terms energy: -372.885488 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -78.128 flat angles C4'-P-C4' energy: -87.605 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -91.374 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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1599.683897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.683897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.249705 (E_RNA) where: Base-Base interactions energy: -1154.204 where: short stacking energy: -469.165 Base-Backbone interact. energy: -4.209 local terms energy: -451.836686 where: bonds (distance) C4'-P energy: -82.319 bonds (distance) P-C4' energy: -79.929 flat angles C4'-P-C4' energy: -94.602 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -136.924 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1581.252751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.252751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.402115 (E_RNA) where: Base-Base interactions energy: -1130.213 where: short stacking energy: -454.501 Base-Backbone interact. energy: -2.879 local terms energy: -455.310497 where: bonds (distance) C4'-P energy: -81.274 bonds (distance) P-C4' energy: -82.384 flat angles C4'-P-C4' energy: -101.359 flat angles P-C4'-P energy: -60.669 tors. eta vs tors. theta energy: -129.625 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1583.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.612697 (E_RNA) where: Base-Base interactions energy: -1148.373 where: short stacking energy: -449.446 Base-Backbone interact. energy: 1.254 local terms energy: -444.493371 where: bonds (distance) C4'-P energy: -82.991 bonds (distance) P-C4' energy: -79.231 flat angles C4'-P-C4' energy: -91.549 flat angles P-C4'-P energy: -67.821 tors. eta vs tors. theta energy: -122.902 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1497.212198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.212198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.037468 (E_RNA) where: Base-Base interactions energy: -1089.106 where: short stacking energy: -442.379 Base-Backbone interact. energy: 1.223 local terms energy: -417.154592 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -81.337 flat angles C4'-P-C4' energy: -84.383 flat angles P-C4'-P energy: -59.842 tors. eta vs tors. theta energy: -127.818 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1483.129064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.129064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.529582 (E_RNA) where: Base-Base interactions energy: -1052.506 where: short stacking energy: -418.388 Base-Backbone interact. energy: -2.738 local terms energy: -440.285732 where: bonds (distance) C4'-P energy: -80.514 bonds (distance) P-C4' energy: -81.190 flat angles C4'-P-C4' energy: -88.418 flat angles P-C4'-P energy: -72.648 tors. eta vs tors. theta energy: -117.516 Dist. restrs. and SS energy: 12.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1426.917611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.917611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.391814 (E_RNA) where: Base-Base interactions energy: -1023.219 where: short stacking energy: -417.933 Base-Backbone interact. energy: -2.843 local terms energy: -413.329146 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -86.678 flat angles C4'-P-C4' energy: -91.660 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -118.907 Dist. restrs. and SS energy: 12.474 (S_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: -1313.517131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.517131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.375418 (E_RNA) where: Base-Base interactions energy: -959.847 where: short stacking energy: -379.483 Base-Backbone interact. energy: -2.396 local terms energy: -363.131595 where: bonds (distance) C4'-P energy: -64.169 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -104.712 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1319.167753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.167753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.173426 (E_RNA) where: Base-Base interactions energy: -956.819 where: short stacking energy: -377.087 Base-Backbone interact. energy: -4.016 local terms energy: -365.338051 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -79.661 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -105.702 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1286.246294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.246294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.981800 (E_RNA) where: Base-Base interactions energy: -921.628 where: short stacking energy: -391.004 Base-Backbone interact. energy: -1.505 local terms energy: -382.848377 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -92.814 flat angles P-C4'-P energy: -52.240 tors. eta vs tors. theta energy: -107.597 Dist. restrs. and SS energy: 19.736 (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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1192.443406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.443406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.449096 (E_RNA) where: Base-Base interactions energy: -858.451 where: short stacking energy: -355.754 Base-Backbone interact. energy: -0.773 local terms energy: -350.224948 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -64.051 tors. eta vs tors. theta energy: -92.027 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1614.025331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.025331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.714164 (E_RNA) where: Base-Base interactions energy: -1145.637 where: short stacking energy: -461.098 Base-Backbone interact. energy: -0.954 local terms energy: -473.122805 where: bonds (distance) C4'-P energy: -82.706 bonds (distance) P-C4' energy: -88.196 flat angles C4'-P-C4' energy: -96.435 flat angles P-C4'-P energy: -71.247 tors. eta vs tors. theta energy: -134.539 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1586.306299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.306299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.608807 (E_RNA) where: Base-Base interactions energy: -1136.017 where: short stacking energy: -455.306 Base-Backbone interact. energy: -0.905 local terms energy: -454.686657 where: bonds (distance) C4'-P energy: -80.057 bonds (distance) P-C4' energy: -82.643 flat angles C4'-P-C4' energy: -96.782 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -128.235 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: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1568.078102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.722153 (E_RNA) where: Base-Base interactions energy: -1131.183 where: short stacking energy: -457.904 Base-Backbone interact. energy: -1.764 local terms energy: -445.774534 where: bonds (distance) C4'-P energy: -75.056 bonds (distance) P-C4' energy: -79.619 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -69.484 tors. eta vs tors. theta energy: -122.122 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1497.090556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.090556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.489432 (E_RNA) where: Base-Base interactions energy: -1089.572 where: short stacking energy: -430.037 Base-Backbone interact. energy: -2.254 local terms energy: -413.663882 where: bonds (distance) C4'-P energy: -75.417 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -86.069 flat angles P-C4'-P energy: -62.475 tors. eta vs tors. theta energy: -124.233 Dist. restrs. and SS energy: 8.399 (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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1486.631937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.631937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.247210 (E_RNA) where: Base-Base interactions energy: -1088.610 where: short stacking energy: -447.677 Base-Backbone interact. energy: -0.386 local terms energy: -407.250432 where: bonds (distance) C4'-P energy: -79.211 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -91.729 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -121.288 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1469.924495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.924495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.470599 (E_RNA) where: Base-Base interactions energy: -1080.281 where: short stacking energy: -440.694 Base-Backbone interact. energy: 5.972 local terms energy: -409.161669 where: bonds (distance) C4'-P energy: -78.827 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -115.618 Dist. restrs. and SS energy: 13.546 (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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1362.899964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.899964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.168634 (E_RNA) where: Base-Base interactions energy: -997.743 where: short stacking energy: -395.507 Base-Backbone interact. energy: -3.485 local terms energy: -383.940281 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -87.252 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -114.248 Dist. restrs. and SS energy: 22.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1314.515648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.515648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.735603 (E_RNA) where: Base-Base interactions energy: -955.644 where: short stacking energy: -373.148 Base-Backbone interact. energy: -0.778 local terms energy: -375.313300 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -72.738 flat angles C4'-P-C4' energy: -84.992 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -101.739 Dist. restrs. and SS energy: 17.220 (S_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: -1217.690881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.690881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.514603 (E_RNA) where: Base-Base interactions energy: -873.389 where: short stacking energy: -338.809 Base-Backbone interact. energy: -3.951 local terms energy: -355.174749 where: bonds (distance) C4'-P energy: -61.933 bonds (distance) P-C4' energy: -74.781 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -93.842 Dist. restrs. and SS energy: 14.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1141.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.288370 (E_RNA) where: Base-Base interactions energy: -839.765 where: short stacking energy: -315.728 Base-Backbone interact. energy: 0.491 local terms energy: -328.014634 where: bonds (distance) C4'-P energy: -68.403 bonds (distance) P-C4' energy: -73.385 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 25.755 (S_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: 175 Temperature: 0.900000 Total energy: -1612.699221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.699221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.827922 (E_RNA) where: Base-Base interactions energy: -1149.132 where: short stacking energy: -476.689 Base-Backbone interact. energy: -1.292 local terms energy: -468.403996 where: bonds (distance) C4'-P energy: -91.256 bonds (distance) P-C4' energy: -83.936 flat angles C4'-P-C4' energy: -104.090 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -132.156 Dist. restrs. and SS energy: 6.129 (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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1587.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.448839 (E_RNA) where: Base-Base interactions energy: -1147.108 where: short stacking energy: -477.626 Base-Backbone interact. energy: 0.390 local terms energy: -449.730074 where: bonds (distance) C4'-P energy: -81.877 bonds (distance) P-C4' energy: -78.768 flat angles C4'-P-C4' energy: -94.389 flat angles P-C4'-P energy: -64.736 tors. eta vs tors. theta energy: -129.960 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1555.224957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.224957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.771177 (E_RNA) where: Base-Base interactions energy: -1137.742 where: short stacking energy: -455.861 Base-Backbone interact. energy: -1.502 local terms energy: -421.526548 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -90.024 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -127.655 Dist. restrs. and SS energy: 5.546 (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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1478.521166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.521166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.633962 (E_RNA) where: Base-Base interactions energy: -1068.618 where: short stacking energy: -445.400 Base-Backbone interact. energy: 1.639 local terms energy: -423.654837 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -79.269 flat angles C4'-P-C4' energy: -95.421 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -118.614 Dist. restrs. and SS energy: 12.113 (S_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: 175 Temperature: 1.100000 Total energy: -1495.510855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.510855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.973453 (E_RNA) where: Base-Base interactions energy: -1065.043 where: short stacking energy: -446.343 Base-Backbone interact. energy: -0.136 local terms energy: -437.794329 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -86.413 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -65.810 tors. eta vs tors. theta energy: -131.981 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1468.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.927144 (E_RNA) where: Base-Base interactions energy: -1065.261 where: short stacking energy: -415.750 Base-Backbone interact. energy: -1.449 local terms energy: -411.217327 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -77.693 flat angles C4'-P-C4' energy: -84.817 flat angles P-C4'-P energy: -58.891 tors. eta vs tors. theta energy: -123.251 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. 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: -1368.210665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.210665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.660276 (E_RNA) where: Base-Base interactions energy: -982.409 where: short stacking energy: -396.393 Base-Backbone interact. energy: 0.122 local terms energy: -396.373219 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -79.856 flat angles P-C4'-P energy: -54.927 tors. eta vs tors. theta energy: -112.367 Dist. restrs. and SS energy: 10.450 (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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1304.036559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.036559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.351803 (E_RNA) where: Base-Base interactions energy: -942.201 where: short stacking energy: -370.828 Base-Backbone interact. energy: -3.150 local terms energy: -378.001103 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -115.612 Dist. restrs. and SS energy: 19.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1216.517205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.517205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.455755 (E_RNA) where: Base-Base interactions energy: -878.028 where: short stacking energy: -344.707 Base-Backbone interact. energy: -2.535 local terms energy: -354.892152 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -74.968 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -94.737 Dist. restrs. and SS energy: 18.939 (S_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: 175 Temperature: 1.350000 Total energy: -1193.301027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.301027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.338297 (E_RNA) where: Base-Base interactions energy: -882.779 where: short stacking energy: -358.329 Base-Backbone interact. energy: -0.787 local terms energy: -351.772067 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -71.986 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -105.520 Dist. restrs. and SS energy: 42.037 (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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1603.573418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.573418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.760860 (E_RNA) where: Base-Base interactions energy: -1143.499 where: short stacking energy: -481.655 Base-Backbone interact. energy: -1.012 local terms energy: -465.249370 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -80.457 flat angles C4'-P-C4' energy: -107.897 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -128.172 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1585.151509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.151509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.372651 (E_RNA) where: Base-Base interactions energy: -1123.104 where: short stacking energy: -464.313 Base-Backbone interact. energy: -0.081 local terms energy: -469.187325 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -84.133 flat angles C4'-P-C4' energy: -94.989 flat angles P-C4'-P energy: -77.526 tors. eta vs tors. theta energy: -129.334 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1524.699425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.699425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.036358 (E_RNA) where: Base-Base interactions energy: -1092.855 where: short stacking energy: -458.607 Base-Backbone interact. energy: -0.697 local terms energy: -437.484668 where: bonds (distance) C4'-P energy: -76.906 bonds (distance) P-C4' energy: -80.756 flat angles C4'-P-C4' energy: -90.986 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -126.982 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1492.237913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.237913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.860886 (E_RNA) where: Base-Base interactions energy: -1099.541 where: short stacking energy: -427.844 Base-Backbone interact. energy: 0.575 local terms energy: -407.895034 where: bonds (distance) C4'-P energy: -74.625 bonds (distance) P-C4' energy: -66.038 flat angles C4'-P-C4' energy: -96.787 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -118.711 Dist. restrs. and SS energy: 14.623 (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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1454.246421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.246421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.733388 (E_RNA) where: Base-Base interactions energy: -1046.965 where: short stacking energy: -422.855 Base-Backbone interact. energy: -2.724 local terms energy: -412.044009 where: bonds (distance) C4'-P energy: -73.584 bonds (distance) P-C4' energy: -76.925 flat angles C4'-P-C4' energy: -89.088 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -118.974 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1466.638888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.638888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.600573 (E_RNA) where: Base-Base interactions energy: -1058.179 where: short stacking energy: -448.129 Base-Backbone interact. energy: -0.321 local terms energy: -421.100450 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -88.623 flat angles C4'-P-C4' energy: -93.033 flat angles P-C4'-P energy: -52.894 tors. eta vs tors. theta energy: -126.615 Dist. restrs. and SS energy: 12.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1368.114493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.114493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.788098 (E_RNA) where: Base-Base interactions energy: -1007.565 where: short stacking energy: -383.710 Base-Backbone interact. energy: 0.460 local terms energy: -374.682996 where: bonds (distance) C4'-P energy: -73.036 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -97.889 Dist. restrs. and SS energy: 13.674 (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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1311.597402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.597402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.131463 (E_RNA) where: Base-Base interactions energy: -926.498 where: short stacking energy: -373.998 Base-Backbone interact. energy: -3.484 local terms energy: -405.150049 where: bonds (distance) C4'-P energy: -79.255 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -87.033 flat angles P-C4'-P energy: -60.553 tors. eta vs tors. theta energy: -109.536 Dist. restrs. and SS energy: 23.534 (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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1230.752061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.752061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.597977 (E_RNA) where: Base-Base interactions energy: -885.324 where: short stacking energy: -353.094 Base-Backbone interact. energy: -0.757 local terms energy: -372.517115 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -77.939 flat angles C4'-P-C4' energy: -89.249 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -95.164 Dist. restrs. and SS energy: 27.846 (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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1194.158161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.158161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.647624 (E_RNA) where: Base-Base interactions energy: -900.261 where: short stacking energy: -360.512 Base-Backbone interact. energy: 7.270 local terms energy: -332.656529 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -73.370 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -88.267 Dist. restrs. and SS energy: 31.489 (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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1614.704867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.704867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.671663 (E_RNA) where: Base-Base interactions energy: -1154.546 where: short stacking energy: -464.619 Base-Backbone interact. energy: -2.148 local terms energy: -462.977605 where: bonds (distance) C4'-P energy: -77.820 bonds (distance) P-C4' energy: -97.241 flat angles C4'-P-C4' energy: -99.277 flat angles P-C4'-P energy: -58.877 tors. eta vs tors. theta energy: -129.763 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1574.233098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.233098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.370976 (E_RNA) where: Base-Base interactions energy: -1123.046 where: short stacking energy: -448.957 Base-Backbone interact. energy: -1.952 local terms energy: -457.373305 where: bonds (distance) C4'-P energy: -77.759 bonds (distance) P-C4' energy: -85.766 flat angles C4'-P-C4' energy: -99.587 flat angles P-C4'-P energy: -69.405 tors. eta vs tors. theta energy: -124.856 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1522.474574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.474574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.469726 (E_RNA) where: Base-Base interactions energy: -1102.591 where: short stacking energy: -439.084 Base-Backbone interact. energy: -0.112 local terms energy: -427.767016 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -79.469 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -122.540 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1522.171951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.171951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.008673 (E_RNA) where: Base-Base interactions energy: -1087.403 where: short stacking energy: -434.703 Base-Backbone interact. energy: -2.761 local terms energy: -438.844850 where: bonds (distance) C4'-P energy: -81.271 bonds (distance) P-C4' energy: -80.180 flat angles C4'-P-C4' energy: -97.427 flat angles P-C4'-P energy: -58.478 tors. eta vs tors. theta energy: -121.488 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1475.626746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.626746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.025377 (E_RNA) where: Base-Base interactions energy: -1075.141 where: short stacking energy: -446.740 Base-Backbone interact. energy: -3.655 local terms energy: -409.229051 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -93.762 flat angles P-C4'-P energy: -58.708 tors. eta vs tors. theta energy: -116.471 Dist. restrs. and SS energy: 12.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1456.862946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.862946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.330950 (E_RNA) where: Base-Base interactions energy: -1058.053 where: short stacking energy: -437.608 Base-Backbone interact. energy: -1.842 local terms energy: -408.436254 where: bonds (distance) C4'-P energy: -75.150 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -88.291 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -126.504 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1377.556124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.556124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.689924 (E_RNA) where: Base-Base interactions energy: -975.375 where: short stacking energy: -399.359 Base-Backbone interact. energy: 0.437 local terms energy: -419.752338 where: bonds (distance) C4'-P energy: -78.684 bonds (distance) P-C4' energy: -87.088 flat angles C4'-P-C4' energy: -89.997 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -107.512 Dist. restrs. and SS energy: 17.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1311.486213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.486213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.904711 (E_RNA) where: Base-Base interactions energy: -965.980 where: short stacking energy: -365.285 Base-Backbone interact. energy: -2.073 local terms energy: -365.852319 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -73.405 flat angles C4'-P-C4' energy: -85.821 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -104.775 Dist. restrs. and SS energy: 22.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1226.183938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.183938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.198745 (E_RNA) where: Base-Base interactions energy: -886.331 where: short stacking energy: -343.647 Base-Backbone interact. energy: -1.992 local terms energy: -360.876446 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -86.854 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 23.015 (S_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: 177 Temperature: 1.350000 Total energy: -1200.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.818583 (E_RNA) where: Base-Base interactions energy: -863.717 where: short stacking energy: -339.981 Base-Backbone interact. energy: -1.631 local terms energy: -352.470758 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -48.713 tors. eta vs tors. theta energy: -90.128 Dist. restrs. and SS energy: 16.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1608.462193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.462193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.242683 (E_RNA) where: Base-Base interactions energy: -1144.227 where: short stacking energy: -458.544 Base-Backbone interact. energy: -2.215 local terms energy: -467.800902 where: bonds (distance) C4'-P energy: -80.299 bonds (distance) P-C4' energy: -86.529 flat angles C4'-P-C4' energy: -100.731 flat angles P-C4'-P energy: -70.125 tors. eta vs tors. theta energy: -130.117 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1592.678646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.678646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.081094 (E_RNA) where: Base-Base interactions energy: -1144.842 where: short stacking energy: -471.035 Base-Backbone interact. energy: -0.607 local terms energy: -458.631700 where: bonds (distance) C4'-P energy: -82.838 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -95.633 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -136.527 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1554.703490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.703490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.502673 (E_RNA) where: Base-Base interactions energy: -1118.523 where: short stacking energy: -440.342 Base-Backbone interact. energy: -1.519 local terms energy: -445.460052 where: bonds (distance) C4'-P energy: -70.135 bonds (distance) P-C4' energy: -88.257 flat angles C4'-P-C4' energy: -96.228 flat angles P-C4'-P energy: -66.718 tors. eta vs tors. theta energy: -124.123 Dist. restrs. and SS energy: 10.799 (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: 178 Temperature: 1.050000 Total energy: -1514.505038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.505038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.441570 (E_RNA) where: Base-Base interactions energy: -1090.395 where: short stacking energy: -439.682 Base-Backbone interact. energy: -2.096 local terms energy: -432.949817 where: bonds (distance) C4'-P energy: -81.861 bonds (distance) P-C4' energy: -82.160 flat angles C4'-P-C4' energy: -91.341 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -124.034 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1486.075962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.075962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.436453 (E_RNA) where: Base-Base interactions energy: -1084.811 where: short stacking energy: -434.036 Base-Backbone interact. energy: -2.573 local terms energy: -409.052590 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -93.560 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -128.968 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1391.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.996661 (E_RNA) where: Base-Base interactions energy: -1013.114 where: short stacking energy: -401.344 Base-Backbone interact. energy: 1.315 local terms energy: -403.197347 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -74.644 flat angles C4'-P-C4' energy: -100.569 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -113.546 Dist. restrs. and SS energy: 23.007 (S_DIST_RNA) chem. 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: -1342.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.789650 (E_RNA) where: Base-Base interactions energy: -983.230 where: short stacking energy: -391.597 Base-Backbone interact. energy: -2.416 local terms energy: -379.143819 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -105.082 Dist. restrs. and SS energy: 22.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1310.922388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.922388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.888130 (E_RNA) where: Base-Base interactions energy: -967.341 where: short stacking energy: -380.923 Base-Backbone interact. energy: 5.133 local terms energy: -371.680344 where: bonds (distance) C4'-P energy: -78.348 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -82.622 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -103.399 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1240.427087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.427087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.205131 (E_RNA) where: Base-Base interactions energy: -903.906 where: short stacking energy: -361.330 Base-Backbone interact. energy: -1.803 local terms energy: -352.495890 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -103.592 Dist. restrs. and SS energy: 17.778 (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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1183.577758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.851722 (E_RNA) where: Base-Base interactions energy: -847.074 where: short stacking energy: -338.489 Base-Backbone interact. energy: 1.802 local terms energy: -357.579394 where: bonds (distance) C4'-P energy: -72.228 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -86.539 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -88.295 Dist. restrs. and SS energy: 19.274 (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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1594.751504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.751504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.081440 (E_RNA) where: Base-Base interactions energy: -1146.570 where: short stacking energy: -464.732 Base-Backbone interact. energy: -1.374 local terms energy: -452.137972 where: bonds (distance) C4'-P energy: -80.109 bonds (distance) P-C4' energy: -86.820 flat angles C4'-P-C4' energy: -100.677 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -120.681 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: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1573.787329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.787329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.678551 (E_RNA) where: Base-Base interactions energy: -1135.724 where: short stacking energy: -442.533 Base-Backbone interact. energy: -3.135 local terms energy: -442.818941 where: bonds (distance) C4'-P energy: -75.973 bonds (distance) P-C4' energy: -85.052 flat angles C4'-P-C4' energy: -92.516 flat angles P-C4'-P energy: -64.429 tors. eta vs tors. theta energy: -124.849 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1537.814176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.814176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.311901 (E_RNA) where: Base-Base interactions energy: -1110.759 where: short stacking energy: -465.294 Base-Backbone interact. energy: -4.827 local terms energy: -435.725270 where: bonds (distance) C4'-P energy: -77.519 bonds (distance) P-C4' energy: -74.260 flat angles C4'-P-C4' energy: -89.208 flat angles P-C4'-P energy: -59.758 tors. eta vs tors. theta energy: -134.980 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1532.383176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.383176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.538549 (E_RNA) where: Base-Base interactions energy: -1090.673 where: short stacking energy: -449.235 Base-Backbone interact. energy: 0.656 local terms energy: -450.521198 where: bonds (distance) C4'-P energy: -92.203 bonds (distance) P-C4' energy: -80.494 flat angles C4'-P-C4' energy: -89.008 flat angles P-C4'-P energy: -57.970 tors. eta vs tors. theta energy: -130.846 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1484.440443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.440443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.052788 (E_RNA) where: Base-Base interactions energy: -1071.747 where: short stacking energy: -435.100 Base-Backbone interact. energy: 5.176 local terms energy: -428.482613 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -76.331 flat angles C4'-P-C4' energy: -94.855 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -125.161 Dist. restrs. and SS energy: 10.612 (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: 179 Temperature: 1.150000 Total energy: -1415.701774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.701774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.122714 (E_RNA) where: Base-Base interactions energy: -1035.452 where: short stacking energy: -420.144 Base-Backbone interact. energy: -0.951 local terms energy: -402.719256 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -84.785 flat angles C4'-P-C4' energy: -85.380 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -113.471 Dist. restrs. and SS energy: 23.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1333.837811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.837811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.752988 (E_RNA) where: Base-Base interactions energy: -1001.538 where: short stacking energy: -396.054 Base-Backbone interact. energy: 1.659 local terms energy: -355.873858 where: bonds (distance) C4'-P energy: -68.080 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -81.643 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -100.513 Dist. restrs. and SS energy: 21.915 (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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1358.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.744452 (E_RNA) where: Base-Base interactions energy: -984.183 where: short stacking energy: -414.245 Base-Backbone interact. energy: 2.869 local terms energy: -393.430367 where: bonds (distance) C4'-P energy: -81.268 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -110.845 Dist. restrs. and SS energy: 16.267 (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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1288.547302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.547302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.718139 (E_RNA) where: Base-Base interactions energy: -941.699 where: short stacking energy: -371.425 Base-Backbone interact. energy: -1.979 local terms energy: -361.040259 where: bonds (distance) C4'-P energy: -66.618 bonds (distance) P-C4' energy: -74.675 flat angles C4'-P-C4' energy: -87.745 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -94.374 Dist. restrs. and SS energy: 16.171 (S_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: 179 Temperature: 1.350000 Total energy: -1182.594213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.594213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.727549 (E_RNA) where: Base-Base interactions energy: -875.079 where: short stacking energy: -348.079 Base-Backbone interact. energy: -2.854 local terms energy: -325.794924 where: bonds (distance) C4'-P energy: -64.966 bonds (distance) P-C4' energy: -70.748 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -82.708 Dist. restrs. and SS energy: 21.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1616.002744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.002744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.979740 (E_RNA) where: Base-Base interactions energy: -1163.896 where: short stacking energy: -458.056 Base-Backbone interact. energy: -3.917 local terms energy: -459.167406 where: bonds (distance) C4'-P energy: -85.722 bonds (distance) P-C4' energy: -94.031 flat angles C4'-P-C4' energy: -91.938 flat angles P-C4'-P energy: -60.367 tors. eta vs tors. theta energy: -127.110 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1578.342898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.342898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.743738 (E_RNA) where: Base-Base interactions energy: -1124.981 where: short stacking energy: -454.429 Base-Backbone interact. energy: -0.839 local terms energy: -457.923785 where: bonds (distance) C4'-P energy: -85.581 bonds (distance) P-C4' energy: -89.694 flat angles C4'-P-C4' energy: -94.212 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -129.478 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1533.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.289784 (E_RNA) where: Base-Base interactions energy: -1117.425 where: short stacking energy: -451.573 Base-Backbone interact. energy: 1.626 local terms energy: -429.490572 where: bonds (distance) C4'-P energy: -74.229 bonds (distance) P-C4' energy: -81.569 flat angles C4'-P-C4' energy: -86.670 flat angles P-C4'-P energy: -57.386 tors. eta vs tors. theta energy: -129.635 Dist. restrs. and SS energy: 11.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1534.296019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.296019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.965954 (E_RNA) where: Base-Base interactions energy: -1111.365 where: short stacking energy: -445.261 Base-Backbone interact. energy: -1.431 local terms energy: -427.170523 where: bonds (distance) C4'-P energy: -81.492 bonds (distance) P-C4' energy: -72.742 flat angles C4'-P-C4' energy: -84.612 flat angles P-C4'-P energy: -55.577 tors. eta vs tors. theta energy: -132.749 Dist. restrs. and SS energy: 5.670 (S_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: 180 Temperature: 1.100000 Total energy: -1436.144964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.144964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.376160 (E_RNA) where: Base-Base interactions energy: -1038.336 where: short stacking energy: -414.905 Base-Backbone interact. energy: -1.097 local terms energy: -403.943215 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -103.522 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -120.022 Dist. restrs. and SS energy: 7.231 (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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1414.519116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.519116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.834959 (E_RNA) where: Base-Base interactions energy: -1024.288 where: short stacking energy: -420.075 Base-Backbone interact. energy: -0.475 local terms energy: -407.072185 where: bonds (distance) C4'-P energy: -74.584 bonds (distance) P-C4' energy: -75.668 flat angles C4'-P-C4' energy: -86.196 flat angles P-C4'-P energy: -58.009 tors. eta vs tors. theta energy: -112.615 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1312.686523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.686523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.155215 (E_RNA) where: Base-Base interactions energy: -963.321 where: short stacking energy: -395.187 Base-Backbone interact. energy: 0.377 local terms energy: -368.211524 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -86.368 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -99.322 Dist. restrs. and SS energy: 18.469 (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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1321.150835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.150835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.660197 (E_RNA) where: Base-Base interactions energy: -959.986 where: short stacking energy: -375.045 Base-Backbone interact. energy: 1.238 local terms energy: -377.912143 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -85.124 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -105.762 Dist. restrs. and SS energy: 15.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1205.329432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.329432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.094090 (E_RNA) where: Base-Base interactions energy: -867.246 where: short stacking energy: -340.410 Base-Backbone interact. energy: -1.682 local terms energy: -358.166139 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -83.872 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -94.191 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1236.381616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.381616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.404527 (E_RNA) where: Base-Base interactions energy: -891.545 where: short stacking energy: -349.448 Base-Backbone interact. energy: -2.246 local terms energy: -360.613775 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -103.954 Dist. restrs. and SS energy: 18.023 (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: 181 Temperature: 0.900000 Total energy: -1609.135453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.135453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.427721 (E_RNA) where: Base-Base interactions energy: -1165.242 where: short stacking energy: -458.758 Base-Backbone interact. energy: -3.166 local terms energy: -452.019776 where: bonds (distance) C4'-P energy: -92.615 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -94.660 flat angles P-C4'-P energy: -68.750 tors. eta vs tors. theta energy: -118.963 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1594.475170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.475170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.485148 (E_RNA) where: Base-Base interactions energy: -1150.554 where: short stacking energy: -460.838 Base-Backbone interact. energy: -3.493 local terms energy: -446.438360 where: bonds (distance) C4'-P energy: -84.827 bonds (distance) P-C4' energy: -82.743 flat angles C4'-P-C4' energy: -84.854 flat angles P-C4'-P energy: -61.010 tors. eta vs tors. theta energy: -133.004 Dist. restrs. and SS energy: 6.010 (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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1579.508046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.508046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.412386 (E_RNA) where: Base-Base interactions energy: -1129.951 where: short stacking energy: -463.685 Base-Backbone interact. energy: -0.160 local terms energy: -463.301485 where: bonds (distance) C4'-P energy: -82.931 bonds (distance) P-C4' energy: -85.017 flat angles C4'-P-C4' energy: -92.957 flat angles P-C4'-P energy: -67.878 tors. eta vs tors. theta energy: -134.519 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1500.005571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.411453 (E_RNA) where: Base-Base interactions energy: -1087.124 where: short stacking energy: -452.359 Base-Backbone interact. energy: -1.113 local terms energy: -422.174056 where: bonds (distance) C4'-P energy: -78.889 bonds (distance) P-C4' energy: -74.378 flat angles C4'-P-C4' energy: -97.101 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 10.406 (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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1480.452661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.452661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.461821 (E_RNA) where: Base-Base interactions energy: -1064.116 where: short stacking energy: -441.945 Base-Backbone interact. energy: -0.285 local terms energy: -426.061312 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -86.276 flat angles C4'-P-C4' energy: -90.970 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -120.577 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1411.520185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.520185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.730171 (E_RNA) where: Base-Base interactions energy: -1037.738 where: short stacking energy: -406.025 Base-Backbone interact. energy: 3.732 local terms energy: -393.724469 where: bonds (distance) C4'-P energy: -70.086 bonds (distance) P-C4' energy: -79.481 flat angles C4'-P-C4' energy: -84.719 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -103.470 Dist. restrs. and SS energy: 16.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1332.011066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.011066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.681526 (E_RNA) where: Base-Base interactions energy: -979.586 where: short stacking energy: -403.310 Base-Backbone interact. energy: -1.766 local terms energy: -369.329485 where: bonds (distance) C4'-P energy: -62.213 bonds (distance) P-C4' energy: -70.479 flat angles C4'-P-C4' energy: -88.950 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: 18.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1318.904291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.904291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.290560 (E_RNA) where: Base-Base interactions energy: -950.047 where: short stacking energy: -379.364 Base-Backbone interact. energy: 3.665 local terms energy: -386.908458 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -75.284 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -109.976 Dist. restrs. and SS energy: 14.386 (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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1236.440861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.665747 (E_RNA) where: Base-Base interactions energy: -891.085 where: short stacking energy: -349.613 Base-Backbone interact. energy: 5.714 local terms energy: -366.295089 where: bonds (distance) C4'-P energy: -75.654 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: 15.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1216.423220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.423220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.226906 (E_RNA) where: Base-Base interactions energy: -894.871 where: short stacking energy: -346.336 Base-Backbone interact. energy: -2.824 local terms energy: -337.531509 where: bonds (distance) C4'-P energy: -67.332 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -84.571 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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1606.718122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.718122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.690410 (E_RNA) where: Base-Base interactions energy: -1154.278 where: short stacking energy: -472.766 Base-Backbone interact. energy: 0.383 local terms energy: -457.795027 where: bonds (distance) C4'-P energy: -89.509 bonds (distance) P-C4' energy: -77.175 flat angles C4'-P-C4' energy: -93.535 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -132.827 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1572.927456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.927456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.675664 (E_RNA) where: Base-Base interactions energy: -1158.132 where: short stacking energy: -437.317 Base-Backbone interact. energy: -1.402 local terms energy: -421.141147 where: bonds (distance) C4'-P energy: -80.494 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -100.832 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -115.258 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1562.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.051956 (E_RNA) where: Base-Base interactions energy: -1135.474 where: short stacking energy: -453.387 Base-Backbone interact. energy: -1.880 local terms energy: -431.697813 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -89.330 flat angles C4'-P-C4' energy: -91.771 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -130.314 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1496.083222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.083222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.597369 (E_RNA) where: Base-Base interactions energy: -1051.410 where: short stacking energy: -440.305 Base-Backbone interact. energy: 0.359 local terms energy: -452.546889 where: bonds (distance) C4'-P energy: -73.613 bonds (distance) P-C4' energy: -91.644 flat angles C4'-P-C4' energy: -99.434 flat angles P-C4'-P energy: -58.360 tors. eta vs tors. theta energy: -129.497 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1474.860861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.860861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.822127 (E_RNA) where: Base-Base interactions energy: -1067.760 where: short stacking energy: -425.745 Base-Backbone interact. energy: -0.720 local terms energy: -414.342034 where: bonds (distance) C4'-P energy: -78.648 bonds (distance) P-C4' energy: -74.391 flat angles C4'-P-C4' energy: -90.401 flat angles P-C4'-P energy: -52.664 tors. eta vs tors. theta energy: -118.238 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1404.158008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.158008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.055281 (E_RNA) where: Base-Base interactions energy: -1035.426 where: short stacking energy: -403.162 Base-Backbone interact. energy: -3.349 local terms energy: -379.280241 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -106.337 Dist. restrs. and SS energy: 13.897 (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: 182 Temperature: 1.200000 Total energy: -1348.670420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.670420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.672262 (E_RNA) where: Base-Base interactions energy: -990.865 where: short stacking energy: -386.356 Base-Backbone interact. energy: -1.606 local terms energy: -376.200659 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -79.905 flat angles C4'-P-C4' energy: -85.028 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -98.521 Dist. restrs. and SS energy: 20.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1302.488906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.488906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.808772 (E_RNA) where: Base-Base interactions energy: -955.729 where: short stacking energy: -374.462 Base-Backbone interact. energy: 3.011 local terms energy: -371.090665 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -89.360 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -100.468 Dist. restrs. and SS energy: 21.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1251.705963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.705963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.622764 (E_RNA) where: Base-Base interactions energy: -916.812 where: short stacking energy: -349.498 Base-Backbone interact. energy: -1.225 local terms energy: -354.585575 where: bonds (distance) C4'-P energy: -75.106 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -98.349 Dist. restrs. and SS energy: 20.917 (S_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: 182 Temperature: 1.350000 Total energy: -1188.431664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.431664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.369427 (E_RNA) where: Base-Base interactions energy: -847.424 where: short stacking energy: -337.105 Base-Backbone interact. energy: -2.019 local terms energy: -358.927092 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -84.205 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -92.514 Dist. restrs. and SS energy: 19.938 (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: 183 Temperature: 0.900000 Total energy: -1618.781330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.781330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.697940 (E_RNA) where: Base-Base interactions energy: -1155.619 where: short stacking energy: -466.222 Base-Backbone interact. energy: -0.297 local terms energy: -467.782114 where: bonds (distance) C4'-P energy: -84.236 bonds (distance) P-C4' energy: -89.038 flat angles C4'-P-C4' energy: -95.021 flat angles P-C4'-P energy: -71.867 tors. eta vs tors. theta energy: -127.620 Dist. restrs. and SS energy: 4.917 (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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1568.975576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.975576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.097583 (E_RNA) where: Base-Base interactions energy: -1130.843 where: short stacking energy: -465.104 Base-Backbone interact. energy: -1.317 local terms energy: -442.936892 where: bonds (distance) C4'-P energy: -81.841 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -90.965 flat angles P-C4'-P energy: -65.000 tors. eta vs tors. theta energy: -125.142 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: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1566.271997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.271997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.442532 (E_RNA) where: Base-Base interactions energy: -1128.498 where: short stacking energy: -455.142 Base-Backbone interact. energy: -0.092 local terms energy: -445.852083 where: bonds (distance) C4'-P energy: -80.042 bonds (distance) P-C4' energy: -84.729 flat angles C4'-P-C4' energy: -93.642 flat angles P-C4'-P energy: -63.579 tors. eta vs tors. theta energy: -123.860 Dist. restrs. and SS energy: 8.171 (S_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: -1488.784931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.784931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.955067 (E_RNA) where: Base-Base interactions energy: -1080.772 where: short stacking energy: -421.593 Base-Backbone interact. energy: -1.501 local terms energy: -415.681822 where: bonds (distance) C4'-P energy: -70.076 bonds (distance) P-C4' energy: -76.007 flat angles C4'-P-C4' energy: -86.704 flat angles P-C4'-P energy: -64.733 tors. eta vs tors. theta energy: -118.163 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1436.421815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.421815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.384014 (E_RNA) where: Base-Base interactions energy: -1051.934 where: short stacking energy: -414.117 Base-Backbone interact. energy: -2.149 local terms energy: -393.301647 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -91.676 flat angles P-C4'-P energy: -65.119 tors. eta vs tors. theta energy: -108.464 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1416.900034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.900034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.481062 (E_RNA) where: Base-Base interactions energy: -1042.616 where: short stacking energy: -402.358 Base-Backbone interact. energy: 0.025 local terms energy: -388.890371 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -83.949 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -113.268 Dist. restrs. and SS energy: 14.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1343.638463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.638463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.730440 (E_RNA) where: Base-Base interactions energy: -990.343 where: short stacking energy: -399.614 Base-Backbone interact. energy: -3.741 local terms energy: -370.646124 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -84.737 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: 21.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1299.006972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.006972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.259146 (E_RNA) where: Base-Base interactions energy: -937.639 where: short stacking energy: -368.599 Base-Backbone interact. energy: -1.437 local terms energy: -373.183267 where: bonds (distance) C4'-P energy: -71.682 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -80.421 flat angles P-C4'-P energy: -53.460 tors. eta vs tors. theta energy: -97.108 Dist. restrs. and SS energy: 13.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1266.914471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.914471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.856191 (E_RNA) where: Base-Base interactions energy: -912.864 where: short stacking energy: -379.761 Base-Backbone interact. energy: -1.492 local terms energy: -375.499747 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -88.316 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -104.049 Dist. restrs. and SS energy: 22.942 (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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1197.640898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.640898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.853787 (E_RNA) where: Base-Base interactions energy: -852.505 where: short stacking energy: -357.214 Base-Backbone interact. energy: -1.188 local terms energy: -366.161219 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -92.296 Dist. restrs. and SS energy: 22.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1595.324526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.324526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.174014 (E_RNA) where: Base-Base interactions energy: -1142.878 where: short stacking energy: -425.897 Base-Backbone interact. energy: -2.461 local terms energy: -457.834586 where: bonds (distance) C4'-P energy: -89.552 bonds (distance) P-C4' energy: -87.738 flat angles C4'-P-C4' energy: -103.341 flat angles P-C4'-P energy: -59.335 tors. eta vs tors. theta energy: -117.868 Dist. restrs. and SS energy: 7.849 (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: 184 Temperature: 0.950000 Total energy: -1595.293715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.293715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.245634 (E_RNA) where: Base-Base interactions energy: -1147.721 where: short stacking energy: -459.806 Base-Backbone interact. energy: -0.667 local terms energy: -454.857486 where: bonds (distance) C4'-P energy: -83.347 bonds (distance) P-C4' energy: -78.460 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -66.122 tors. eta vs tors. theta energy: -129.043 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1554.994597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.994597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.792530 (E_RNA) where: Base-Base interactions energy: -1120.096 where: short stacking energy: -451.847 Base-Backbone interact. energy: -0.897 local terms energy: -443.799896 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -84.082 flat angles C4'-P-C4' energy: -97.199 flat angles P-C4'-P energy: -57.502 tors. eta vs tors. theta energy: -125.158 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1519.676055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.676055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.052877 (E_RNA) where: Base-Base interactions energy: -1095.005 where: short stacking energy: -451.636 Base-Backbone interact. energy: -1.965 local terms energy: -433.082609 where: bonds (distance) C4'-P energy: -83.182 bonds (distance) P-C4' energy: -79.799 flat angles C4'-P-C4' energy: -85.745 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -130.542 Dist. restrs. and SS energy: 10.377 (S_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: 184 Temperature: 1.100000 Total energy: -1449.625056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.625056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.828967 (E_RNA) where: Base-Base interactions energy: -1048.498 where: short stacking energy: -418.545 Base-Backbone interact. energy: -0.512 local terms energy: -408.819086 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -88.443 flat angles P-C4'-P energy: -63.099 tors. eta vs tors. theta energy: -112.568 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1388.921958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.921958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.600878 (E_RNA) where: Base-Base interactions energy: -1004.669 where: short stacking energy: -417.973 Base-Backbone interact. energy: -0.968 local terms energy: -398.963603 where: bonds (distance) C4'-P energy: -79.019 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -85.617 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -109.682 Dist. restrs. and SS energy: 15.679 (S_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: 184 Temperature: 1.200000 Total energy: -1307.486147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.486147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.803375 (E_RNA) where: Base-Base interactions energy: -951.988 where: short stacking energy: -394.460 Base-Backbone interact. energy: 0.572 local terms energy: -371.386891 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -84.761 flat angles P-C4'-P energy: -66.035 tors. eta vs tors. theta energy: -92.804 Dist. restrs. and SS energy: 15.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1288.692333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.692333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.046517 (E_RNA) where: Base-Base interactions energy: -936.021 where: short stacking energy: -378.209 Base-Backbone interact. energy: -1.422 local terms energy: -363.603350 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -81.769 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -98.210 Dist. restrs. and SS energy: 12.354 (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: 184 Temperature: 1.300000 Total energy: -1218.154538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.154538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.602321 (E_RNA) where: Base-Base interactions energy: -876.216 where: short stacking energy: -352.380 Base-Backbone interact. energy: -2.084 local terms energy: -360.302204 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -88.351 Dist. restrs. and SS energy: 20.448 (S_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: 184 Temperature: 1.350000 Total energy: -1206.097193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.097193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.443815 (E_RNA) where: Base-Base interactions energy: -897.839 where: short stacking energy: -356.790 Base-Backbone interact. energy: -3.505 local terms energy: -328.100121 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -99.283 Dist. restrs. and SS energy: 23.347 (S_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: 185 Temperature: 0.900000 Total energy: -1585.148423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.148423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.458542 (E_RNA) where: Base-Base interactions energy: -1136.710 where: short stacking energy: -456.736 Base-Backbone interact. energy: 1.863 local terms energy: -455.611509 where: bonds (distance) C4'-P energy: -85.628 bonds (distance) P-C4' energy: -85.833 flat angles C4'-P-C4' energy: -97.951 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -117.950 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1584.160670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.160670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.410757 (E_RNA) where: Base-Base interactions energy: -1142.188 where: short stacking energy: -459.054 Base-Backbone interact. energy: -0.595 local terms energy: -449.627260 where: bonds (distance) C4'-P energy: -79.979 bonds (distance) P-C4' energy: -84.740 flat angles C4'-P-C4' energy: -100.834 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -125.449 Dist. restrs. and SS energy: 8.250 (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: 185 Temperature: 1.000000 Total energy: -1565.930772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.930772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.811314 (E_RNA) where: Base-Base interactions energy: -1149.868 where: short stacking energy: -449.210 Base-Backbone interact. energy: -2.548 local terms energy: -423.395926 where: bonds (distance) C4'-P energy: -70.653 bonds (distance) P-C4' energy: -80.387 flat angles C4'-P-C4' energy: -93.965 flat angles P-C4'-P energy: -66.518 tors. eta vs tors. theta energy: -111.873 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1505.411769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.411769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.049376 (E_RNA) where: Base-Base interactions energy: -1057.580 where: short stacking energy: -431.063 Base-Backbone interact. energy: -0.805 local terms energy: -458.664730 where: bonds (distance) C4'-P energy: -80.635 bonds (distance) P-C4' energy: -79.238 flat angles C4'-P-C4' energy: -96.877 flat angles P-C4'-P energy: -71.190 tors. eta vs tors. theta energy: -130.725 Dist. restrs. and SS energy: 11.638 (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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1467.681108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.681108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.967503 (E_RNA) where: Base-Base interactions energy: -1066.294 where: short stacking energy: -421.755 Base-Backbone interact. energy: -3.472 local terms energy: -404.201247 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -91.215 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -123.184 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1411.853739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.853739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.786410 (E_RNA) where: Base-Base interactions energy: -1034.965 where: short stacking energy: -404.109 Base-Backbone interact. energy: -0.534 local terms energy: -393.287596 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -88.947 flat angles C4'-P-C4' energy: -86.031 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -106.546 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1343.665137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.880988 (E_RNA) where: Base-Base interactions energy: -964.537 where: short stacking energy: -404.289 Base-Backbone interact. energy: -0.715 local terms energy: -399.628566 where: bonds (distance) C4'-P energy: -78.517 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -90.929 flat angles P-C4'-P energy: -60.205 tors. eta vs tors. theta energy: -97.816 Dist. restrs. and SS energy: 21.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1299.052894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.052894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.286685 (E_RNA) where: Base-Base interactions energy: -945.980 where: short stacking energy: -393.193 Base-Backbone interact. energy: -1.035 local terms energy: -367.271157 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -110.027 Dist. restrs. and SS energy: 15.234 (S_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: 185 Temperature: 1.300000 Total energy: -1241.621628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.621628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.311583 (E_RNA) where: Base-Base interactions energy: -909.877 where: short stacking energy: -364.398 Base-Backbone interact. energy: 2.920 local terms energy: -345.354344 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -65.806 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1176.794659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.794659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.605744 (E_RNA) where: Base-Base interactions energy: -874.200 where: short stacking energy: -340.805 Base-Backbone interact. energy: 0.177 local terms energy: -325.582391 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -90.325 Dist. restrs. and SS energy: 22.811 (S_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: 186 Temperature: 0.900000 Total energy: -1621.424216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.932298 (E_RNA) where: Base-Base interactions energy: -1181.976 where: short stacking energy: -474.201 Base-Backbone interact. energy: 0.232 local terms energy: -444.188357 where: bonds (distance) C4'-P energy: -80.207 bonds (distance) P-C4' energy: -80.494 flat angles C4'-P-C4' energy: -98.421 flat angles P-C4'-P energy: -62.216 tors. eta vs tors. theta energy: -122.850 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1564.764406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.764406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.529218 (E_RNA) where: Base-Base interactions energy: -1129.333 where: short stacking energy: -430.017 Base-Backbone interact. energy: -1.065 local terms energy: -439.132022 where: bonds (distance) C4'-P energy: -84.831 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -100.005 flat angles P-C4'-P energy: -63.044 tors. eta vs tors. theta energy: -121.409 Dist. restrs. and SS energy: 4.765 (S_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: 186 Temperature: 1.000000 Total energy: -1549.845499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.845499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.799322 (E_RNA) where: Base-Base interactions energy: -1131.711 where: short stacking energy: -435.134 Base-Backbone interact. energy: -2.425 local terms energy: -422.663319 where: bonds (distance) C4'-P energy: -81.474 bonds (distance) P-C4' energy: -79.275 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -114.487 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1539.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.348707 (E_RNA) where: Base-Base interactions energy: -1129.211 where: short stacking energy: -459.138 Base-Backbone interact. energy: 2.833 local terms energy: -428.970939 where: bonds (distance) C4'-P energy: -69.051 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -95.575 flat angles P-C4'-P energy: -67.298 tors. eta vs tors. theta energy: -127.165 Dist. restrs. and SS energy: 15.962 (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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1477.737262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.737262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.074420 (E_RNA) where: Base-Base interactions energy: -1068.606 where: short stacking energy: -444.762 Base-Backbone interact. energy: 0.108 local terms energy: -418.575973 where: bonds (distance) C4'-P energy: -72.794 bonds (distance) P-C4' energy: -80.261 flat angles C4'-P-C4' energy: -94.530 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -125.224 Dist. restrs. and SS energy: 9.337 (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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1408.419650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.419650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.181007 (E_RNA) where: Base-Base interactions energy: -1010.580 where: short stacking energy: -415.763 Base-Backbone interact. energy: 1.772 local terms energy: -415.373251 where: bonds (distance) C4'-P energy: -79.569 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -86.194 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -114.475 Dist. restrs. and SS energy: 15.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1329.926581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.926581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.500352 (E_RNA) where: Base-Base interactions energy: -962.811 where: short stacking energy: -385.632 Base-Backbone interact. energy: 5.233 local terms energy: -389.922650 where: bonds (distance) C4'-P energy: -72.953 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -81.761 flat angles P-C4'-P energy: -58.189 tors. eta vs tors. theta energy: -108.786 Dist. restrs. and SS energy: 17.574 (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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1307.724910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.724910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.517352 (E_RNA) where: Base-Base interactions energy: -982.267 where: short stacking energy: -386.862 Base-Backbone interact. energy: 0.690 local terms energy: -343.940594 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -65.603 flat angles C4'-P-C4' energy: -77.370 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -98.560 Dist. restrs. and SS energy: 17.792 (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: 186 Temperature: 1.300000 Total energy: -1217.883126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.883126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.794723 (E_RNA) where: Base-Base interactions energy: -873.108 where: short stacking energy: -341.614 Base-Backbone interact. energy: 1.278 local terms energy: -360.964409 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -95.014 Dist. restrs. and SS energy: 14.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1213.060953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.060953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.918931 (E_RNA) where: Base-Base interactions energy: -887.105 where: short stacking energy: -363.129 Base-Backbone interact. energy: 1.429 local terms energy: -342.242991 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -77.048 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -93.315 Dist. restrs. and SS energy: 14.858 (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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1615.670163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.670163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.815554 (E_RNA) where: Base-Base interactions energy: -1159.380 where: short stacking energy: -475.262 Base-Backbone interact. energy: -2.164 local terms energy: -460.271226 where: bonds (distance) C4'-P energy: -78.763 bonds (distance) P-C4' energy: -85.118 flat angles C4'-P-C4' energy: -93.311 flat angles P-C4'-P energy: -66.547 tors. eta vs tors. theta energy: -136.532 Dist. restrs. and SS energy: 6.145 (S_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: 187 Temperature: 0.950000 Total energy: -1560.697349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.697349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.750575 (E_RNA) where: Base-Base interactions energy: -1118.494 where: short stacking energy: -433.128 Base-Backbone interact. energy: -0.819 local terms energy: -445.437585 where: bonds (distance) C4'-P energy: -78.208 bonds (distance) P-C4' energy: -83.728 flat angles C4'-P-C4' energy: -92.703 flat angles P-C4'-P energy: -68.244 tors. eta vs tors. theta energy: -122.555 Dist. restrs. and SS energy: 4.053 (S_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: 187 Temperature: 1.000000 Total energy: -1555.801175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.801175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.409762 (E_RNA) where: Base-Base interactions energy: -1128.680 where: short stacking energy: -444.828 Base-Backbone interact. energy: 0.226 local terms energy: -434.955901 where: bonds (distance) C4'-P energy: -73.194 bonds (distance) P-C4' energy: -85.989 flat angles C4'-P-C4' energy: -95.992 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -123.155 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1496.704288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.704288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.982587 (E_RNA) where: Base-Base interactions energy: -1074.881 where: short stacking energy: -410.589 Base-Backbone interact. energy: -2.010 local terms energy: -435.091601 where: bonds (distance) C4'-P energy: -89.335 bonds (distance) P-C4' energy: -82.917 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -115.549 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1491.499167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.499167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.157413 (E_RNA) where: Base-Base interactions energy: -1061.141 where: short stacking energy: -418.639 Base-Backbone interact. energy: -0.803 local terms energy: -435.214104 where: bonds (distance) C4'-P energy: -83.752 bonds (distance) P-C4' energy: -71.027 flat angles C4'-P-C4' energy: -97.037 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -120.108 Dist. restrs. and SS energy: 5.658 (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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1421.236922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.236922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.121395 (E_RNA) where: Base-Base interactions energy: -1034.594 where: short stacking energy: -423.215 Base-Backbone interact. energy: -0.443 local terms energy: -405.084828 where: bonds (distance) C4'-P energy: -66.623 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -84.379 flat angles P-C4'-P energy: -55.605 tors. eta vs tors. theta energy: -122.418 Dist. restrs. and SS energy: 18.884 (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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1314.888714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.888714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.099775 (E_RNA) where: Base-Base interactions energy: -932.246 where: short stacking energy: -386.669 Base-Backbone interact. energy: -3.066 local terms energy: -398.787697 where: bonds (distance) C4'-P energy: -66.951 bonds (distance) P-C4' energy: -84.065 flat angles C4'-P-C4' energy: -93.736 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -110.635 Dist. restrs. and SS energy: 19.211 (S_DIST_RNA) chem. 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: -1306.467793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.467793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.155066 (E_RNA) where: Base-Base interactions energy: -959.246 where: short stacking energy: -384.264 Base-Backbone interact. energy: -0.001 local terms energy: -362.908107 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -106.089 Dist. restrs. and SS energy: 15.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1220.940831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.940831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.399535 (E_RNA) where: Base-Base interactions energy: -876.033 where: short stacking energy: -363.915 Base-Backbone interact. energy: 0.431 local terms energy: -364.797671 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -100.893 Dist. restrs. and SS energy: 19.459 (S_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: 187 Temperature: 1.350000 Total energy: -1188.684938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.684938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.477317 (E_RNA) where: Base-Base interactions energy: -850.342 where: short stacking energy: -331.527 Base-Backbone interact. energy: 0.681 local terms energy: -349.816673 where: bonds (distance) C4'-P energy: -82.814 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: 10.792 (S_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: 188 Temperature: 0.900000 Total energy: -1614.346574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.346574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.184484 (E_RNA) where: Base-Base interactions energy: -1181.177 where: short stacking energy: -468.930 Base-Backbone interact. energy: 2.209 local terms energy: -439.215944 where: bonds (distance) C4'-P energy: -76.801 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -103.826 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -131.594 Dist. restrs. and SS energy: 3.838 (S_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: 188 Temperature: 0.950000 Total energy: -1597.196458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.196458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.351077 (E_RNA) where: Base-Base interactions energy: -1151.858 where: short stacking energy: -445.340 Base-Backbone interact. energy: -2.261 local terms energy: -446.232401 where: bonds (distance) C4'-P energy: -84.214 bonds (distance) P-C4' energy: -86.415 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -125.603 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1564.078094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.078094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.817257 (E_RNA) where: Base-Base interactions energy: -1109.812 where: short stacking energy: -457.208 Base-Backbone interact. energy: -1.384 local terms energy: -463.620969 where: bonds (distance) C4'-P energy: -84.099 bonds (distance) P-C4' energy: -79.405 flat angles C4'-P-C4' energy: -96.987 flat angles P-C4'-P energy: -74.054 tors. eta vs tors. theta energy: -129.077 Dist. restrs. and SS energy: 10.739 (S_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: 188 Temperature: 1.050000 Total energy: -1524.272653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.272653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.446593 (E_RNA) where: Base-Base interactions energy: -1086.517 where: short stacking energy: -439.982 Base-Backbone interact. energy: 1.833 local terms energy: -450.762530 where: bonds (distance) C4'-P energy: -88.808 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -95.571 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -124.985 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1497.526232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.526232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.343127 (E_RNA) where: Base-Base interactions energy: -1102.160 where: short stacking energy: -446.594 Base-Backbone interact. energy: -3.229 local terms energy: -400.953884 where: bonds (distance) C4'-P energy: -70.157 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -88.614 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -129.231 Dist. restrs. and SS energy: 8.817 (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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1362.413086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.413086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.714955 (E_RNA) where: Base-Base interactions energy: -986.162 where: short stacking energy: -395.633 Base-Backbone interact. energy: -0.719 local terms energy: -395.834889 where: bonds (distance) C4'-P energy: -71.918 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -89.134 flat angles P-C4'-P energy: -57.149 tors. eta vs tors. theta energy: -107.167 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1379.174510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.174510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.217811 (E_RNA) where: Base-Base interactions energy: -1001.316 where: short stacking energy: -405.371 Base-Backbone interact. energy: -3.129 local terms energy: -390.772627 where: bonds (distance) C4'-P energy: -70.021 bonds (distance) P-C4' energy: -76.794 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -108.879 Dist. restrs. and SS energy: 16.043 (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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1279.097514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.097514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.828469 (E_RNA) where: Base-Base interactions energy: -934.076 where: short stacking energy: -381.732 Base-Backbone interact. energy: 4.368 local terms energy: -370.120175 where: bonds (distance) C4'-P energy: -71.667 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -98.168 Dist. restrs. and SS energy: 20.731 (S_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: 188 Temperature: 1.300000 Total energy: -1266.125391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.125391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.070774 (E_RNA) where: Base-Base interactions energy: -903.732 where: short stacking energy: -361.983 Base-Backbone interact. energy: -1.910 local terms energy: -381.428680 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -87.982 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -104.264 Dist. restrs. and SS energy: 20.945 (S_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: -1171.798789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.798789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.658334 (E_RNA) where: Base-Base interactions energy: -857.825 where: short stacking energy: -351.774 Base-Backbone interact. energy: 1.679 local terms energy: -342.512016 where: bonds (distance) C4'-P energy: -73.841 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -92.561 Dist. restrs. and SS energy: 26.860 (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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1640.639740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.639740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.113632 (E_RNA) where: Base-Base interactions energy: -1179.151 where: short stacking energy: -483.234 Base-Backbone interact. energy: -2.521 local terms energy: -463.442226 where: bonds (distance) C4'-P energy: -91.061 bonds (distance) P-C4' energy: -78.565 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -62.311 tors. eta vs tors. theta energy: -138.293 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1559.070409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.070409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.554526 (E_RNA) where: Base-Base interactions energy: -1124.275 where: short stacking energy: -445.657 Base-Backbone interact. energy: 0.362 local terms energy: -438.641411 where: bonds (distance) C4'-P energy: -81.684 bonds (distance) P-C4' energy: -86.770 flat angles C4'-P-C4' energy: -95.174 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -124.774 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1539.181596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.181596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.272053 (E_RNA) where: Base-Base interactions energy: -1108.698 where: short stacking energy: -473.419 Base-Backbone interact. energy: 4.261 local terms energy: -447.835597 where: bonds (distance) C4'-P energy: -81.991 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -96.039 flat angles P-C4'-P energy: -63.355 tors. eta vs tors. theta energy: -127.048 Dist. restrs. and SS energy: 13.090 (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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1501.811994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.811994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.596731 (E_RNA) where: Base-Base interactions energy: -1097.346 where: short stacking energy: -440.532 Base-Backbone interact. energy: 0.296 local terms energy: -415.547202 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -87.897 flat angles C4'-P-C4' energy: -91.475 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -118.188 Dist. restrs. and SS energy: 10.785 (S_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: 189 Temperature: 1.100000 Total energy: -1513.367082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.185854 (E_RNA) where: Base-Base interactions energy: -1085.862 where: short stacking energy: -434.400 Base-Backbone interact. energy: -1.479 local terms energy: -432.844978 where: bonds (distance) C4'-P energy: -89.622 bonds (distance) P-C4' energy: -78.721 flat angles C4'-P-C4' energy: -90.275 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -119.058 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1395.550265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.550265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.888645 (E_RNA) where: Base-Base interactions energy: -1006.699 where: short stacking energy: -397.890 Base-Backbone interact. energy: -1.665 local terms energy: -404.524674 where: bonds (distance) C4'-P energy: -75.721 bonds (distance) P-C4' energy: -73.157 flat angles C4'-P-C4' energy: -91.955 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -117.292 Dist. restrs. and SS energy: 17.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1319.409374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.409374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.814311 (E_RNA) where: Base-Base interactions energy: -965.356 where: short stacking energy: -384.059 Base-Backbone interact. energy: -0.413 local terms energy: -372.045745 where: bonds (distance) C4'-P energy: -72.664 bonds (distance) P-C4' energy: -73.904 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -96.489 Dist. restrs. and SS energy: 18.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1274.759069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.759069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.247682 (E_RNA) where: Base-Base interactions energy: -935.680 where: short stacking energy: -377.796 Base-Backbone interact. energy: -1.536 local terms energy: -360.031824 where: bonds (distance) C4'-P energy: -72.685 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -96.880 Dist. restrs. and SS energy: 22.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1284.465818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.465818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.082819 (E_RNA) where: Base-Base interactions energy: -929.907 where: short stacking energy: -363.310 Base-Backbone interact. energy: -0.860 local terms energy: -366.315386 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -98.152 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1182.590226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.590226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.324986 (E_RNA) where: Base-Base interactions energy: -858.099 where: short stacking energy: -345.777 Base-Backbone interact. energy: 1.100 local terms energy: -353.326429 where: bonds (distance) C4'-P energy: -61.145 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 27.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1629.001338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.152444 (E_RNA) where: Base-Base interactions energy: -1176.068 where: short stacking energy: -481.295 Base-Backbone interact. energy: -0.170 local terms energy: -457.913731 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -94.174 flat angles C4'-P-C4' energy: -100.059 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -136.701 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1552.692366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.692366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.883271 (E_RNA) where: Base-Base interactions energy: -1103.655 where: short stacking energy: -446.339 Base-Backbone interact. energy: -0.103 local terms energy: -460.125545 where: bonds (distance) C4'-P energy: -88.454 bonds (distance) P-C4' energy: -92.914 flat angles C4'-P-C4' energy: -95.269 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -119.436 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1527.507068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.507068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.246507 (E_RNA) where: Base-Base interactions energy: -1113.327 where: short stacking energy: -442.772 Base-Backbone interact. energy: 0.760 local terms energy: -426.679006 where: bonds (distance) C4'-P energy: -76.796 bonds (distance) P-C4' energy: -77.500 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -127.286 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1501.840180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.840180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.261730 (E_RNA) where: Base-Base interactions energy: -1094.299 where: short stacking energy: -435.866 Base-Backbone interact. energy: -0.411 local terms energy: -418.551662 where: bonds (distance) C4'-P energy: -74.517 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -95.821 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -122.102 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1413.091116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.091116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.858079 (E_RNA) where: Base-Base interactions energy: -1038.604 where: short stacking energy: -423.038 Base-Backbone interact. energy: -0.982 local terms energy: -382.272912 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -76.099 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -104.748 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1384.626617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.383139 (E_RNA) where: Base-Base interactions energy: -1014.510 where: short stacking energy: -419.121 Base-Backbone interact. energy: -0.101 local terms energy: -388.772127 where: bonds (distance) C4'-P energy: -73.152 bonds (distance) P-C4' energy: -71.484 flat angles C4'-P-C4' energy: -79.675 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -112.605 Dist. restrs. and SS energy: 18.757 (S_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: 190 Temperature: 1.200000 Total energy: -1329.020235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.020235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.039732 (E_RNA) where: Base-Base interactions energy: -968.531 where: short stacking energy: -377.763 Base-Backbone interact. energy: 0.596 local terms energy: -383.104848 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -69.179 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -65.952 tors. eta vs tors. theta energy: -106.490 Dist. restrs. and SS energy: 22.019 (S_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: 190 Temperature: 1.250000 Total energy: -1296.440610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.440610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.016958 (E_RNA) where: Base-Base interactions energy: -961.354 where: short stacking energy: -369.774 Base-Backbone interact. energy: 1.342 local terms energy: -361.004770 where: bonds (distance) C4'-P energy: -75.091 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -80.783 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -99.674 Dist. restrs. and SS energy: 24.576 (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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1251.368677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.368677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.844431 (E_RNA) where: Base-Base interactions energy: -891.046 where: short stacking energy: -370.747 Base-Backbone interact. energy: -3.109 local terms energy: -371.689739 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -66.625 flat angles C4'-P-C4' energy: -87.188 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -100.780 Dist. restrs. and SS energy: 14.476 (S_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: 190 Temperature: 1.350000 Total energy: -1201.378167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.378167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.357041 (E_RNA) where: Base-Base interactions energy: -872.093 where: short stacking energy: -341.805 Base-Backbone interact. energy: 0.298 local terms energy: -346.562137 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -82.328 flat angles C4'-P-C4' energy: -74.311 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -80.767 Dist. restrs. and SS energy: 16.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1626.238331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.238331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.963013 (E_RNA) where: Base-Base interactions energy: -1162.095 where: short stacking energy: -473.474 Base-Backbone interact. energy: 0.197 local terms energy: -468.064524 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -81.008 flat angles C4'-P-C4' energy: -98.647 flat angles P-C4'-P energy: -70.128 tors. eta vs tors. theta energy: -133.758 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1570.621444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.621444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.241001 (E_RNA) where: Base-Base interactions energy: -1142.493 where: short stacking energy: -468.135 Base-Backbone interact. energy: -1.785 local terms energy: -438.963103 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -89.404 flat angles C4'-P-C4' energy: -91.254 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -126.494 Dist. restrs. and SS energy: 12.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1554.030794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.030794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.528288 (E_RNA) where: Base-Base interactions energy: -1116.897 where: short stacking energy: -446.694 Base-Backbone interact. energy: -0.813 local terms energy: -443.818431 where: bonds (distance) C4'-P energy: -76.783 bonds (distance) P-C4' energy: -87.803 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -120.611 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1511.884104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.884104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.570601 (E_RNA) where: Base-Base interactions energy: -1083.345 where: short stacking energy: -450.657 Base-Backbone interact. energy: -2.062 local terms energy: -443.163023 where: bonds (distance) C4'-P energy: -84.420 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -93.093 flat angles P-C4'-P energy: -63.064 tors. eta vs tors. theta energy: -125.100 Dist. restrs. and SS energy: 16.686 (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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1449.581832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.581832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.895881 (E_RNA) where: Base-Base interactions energy: -1049.533 where: short stacking energy: -412.451 Base-Backbone interact. energy: -1.582 local terms energy: -409.780265 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -86.879 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -50.107 tors. eta vs tors. theta energy: -114.853 Dist. restrs. and SS energy: 11.314 (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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1410.955240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.955240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.287995 (E_RNA) where: Base-Base interactions energy: -1009.054 where: short stacking energy: -405.687 Base-Backbone interact. energy: -2.151 local terms energy: -413.083167 where: bonds (distance) C4'-P energy: -76.830 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -86.328 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -119.272 Dist. restrs. and SS energy: 13.333 (S_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: 191 Temperature: 1.200000 Total energy: -1363.726208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.726208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.275840 (E_RNA) where: Base-Base interactions energy: -1002.062 where: short stacking energy: -396.369 Base-Backbone interact. energy: -1.785 local terms energy: -378.428570 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -84.260 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -107.865 Dist. restrs. and SS energy: 18.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1283.099507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.099507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.856756 (E_RNA) where: Base-Base interactions energy: -942.712 where: short stacking energy: -388.509 Base-Backbone interact. energy: 5.549 local terms energy: -361.693423 where: bonds (distance) C4'-P energy: -63.989 bonds (distance) P-C4' energy: -76.750 flat angles C4'-P-C4' energy: -67.760 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -92.995 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1261.027976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.027976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.836557 (E_RNA) where: Base-Base interactions energy: -905.284 where: short stacking energy: -356.411 Base-Backbone interact. energy: 0.444 local terms energy: -369.996846 where: bonds (distance) C4'-P energy: -81.396 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -78.952 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -93.362 Dist. restrs. and SS energy: 13.809 (S_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: 191 Temperature: 1.350000 Total energy: -1140.225227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.225227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.914429 (E_RNA) where: Base-Base interactions energy: -825.425 where: short stacking energy: -323.110 Base-Backbone interact. energy: 0.018 local terms energy: -334.506775 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -66.960 flat angles C4'-P-C4' energy: -80.149 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -79.972 Dist. restrs. and SS energy: 19.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1613.394083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.394083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.436539 (E_RNA) where: Base-Base interactions energy: -1152.246 where: short stacking energy: -459.521 Base-Backbone interact. energy: 0.349 local terms energy: -466.539257 where: bonds (distance) C4'-P energy: -78.336 bonds (distance) P-C4' energy: -86.372 flat angles C4'-P-C4' energy: -101.884 flat angles P-C4'-P energy: -69.404 tors. eta vs tors. theta energy: -130.544 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1572.161088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.161088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.302177 (E_RNA) where: Base-Base interactions energy: -1139.161 where: short stacking energy: -451.488 Base-Backbone interact. energy: -0.279 local terms energy: -444.862438 where: bonds (distance) C4'-P energy: -86.224 bonds (distance) P-C4' energy: -76.139 flat angles C4'-P-C4' energy: -93.014 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -122.954 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1535.333762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.333762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.693117 (E_RNA) where: Base-Base interactions energy: -1093.950 where: short stacking energy: -441.425 Base-Backbone interact. energy: -1.549 local terms energy: -445.193471 where: bonds (distance) C4'-P energy: -79.283 bonds (distance) P-C4' energy: -81.482 flat angles C4'-P-C4' energy: -92.078 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -127.882 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1513.858918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.858918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.892679 (E_RNA) where: Base-Base interactions energy: -1086.634 where: short stacking energy: -453.941 Base-Backbone interact. energy: -0.751 local terms energy: -446.508490 where: bonds (distance) C4'-P energy: -77.882 bonds (distance) P-C4' energy: -79.829 flat angles C4'-P-C4' energy: -89.635 flat angles P-C4'-P energy: -66.399 tors. eta vs tors. theta energy: -132.764 Dist. restrs. and SS energy: 20.034 (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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1448.405839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.405839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.463721 (E_RNA) where: Base-Base interactions energy: -1053.625 where: short stacking energy: -407.353 Base-Backbone interact. energy: 1.157 local terms energy: -406.995544 where: bonds (distance) C4'-P energy: -69.128 bonds (distance) P-C4' energy: -77.661 flat angles C4'-P-C4' energy: -86.089 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -115.202 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1466.233129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.233129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.302766 (E_RNA) where: Base-Base interactions energy: -1077.851 where: short stacking energy: -424.276 Base-Backbone interact. energy: -2.923 local terms energy: -401.529336 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -79.819 flat angles P-C4'-P energy: -62.716 tors. eta vs tors. theta energy: -118.016 Dist. restrs. and SS energy: 16.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1331.172531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.172531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.373789 (E_RNA) where: Base-Base interactions energy: -953.910 where: short stacking energy: -384.846 Base-Backbone interact. energy: -0.996 local terms energy: -392.467940 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -80.939 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -62.477 tors. eta vs tors. theta energy: -102.250 Dist. restrs. and SS energy: 16.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1287.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.634945 (E_RNA) where: Base-Base interactions energy: -957.592 where: short stacking energy: -365.605 Base-Backbone interact. energy: 2.334 local terms energy: -360.376314 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -85.533 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -103.817 Dist. restrs. and SS energy: 28.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1286.319530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.319530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.590759 (E_RNA) where: Base-Base interactions energy: -919.512 where: short stacking energy: -388.108 Base-Backbone interact. energy: 1.286 local terms energy: -380.364753 where: bonds (distance) C4'-P energy: -67.915 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -80.602 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -112.904 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1177.599295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.599295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.237574 (E_RNA) where: Base-Base interactions energy: -859.383 where: short stacking energy: -315.632 Base-Backbone interact. energy: 1.210 local terms energy: -334.064330 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -63.533 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: 14.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1638.729272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.729272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.574920 (E_RNA) where: Base-Base interactions energy: -1177.410 where: short stacking energy: -485.524 Base-Backbone interact. energy: -0.571 local terms energy: -464.593638 where: bonds (distance) C4'-P energy: -89.346 bonds (distance) P-C4' energy: -81.499 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -72.453 tors. eta vs tors. theta energy: -133.803 Dist. restrs. and SS energy: 3.846 (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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1588.115248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.115248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.107273 (E_RNA) where: Base-Base interactions energy: -1146.878 where: short stacking energy: -455.494 Base-Backbone interact. energy: -1.955 local terms energy: -446.274465 where: bonds (distance) C4'-P energy: -77.403 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -93.312 flat angles P-C4'-P energy: -67.234 tors. eta vs tors. theta energy: -124.255 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1563.575817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.905679 (E_RNA) where: Base-Base interactions energy: -1114.639 where: short stacking energy: -429.392 Base-Backbone interact. energy: -1.440 local terms energy: -449.826737 where: bonds (distance) C4'-P energy: -77.048 bonds (distance) P-C4' energy: -80.856 flat angles C4'-P-C4' energy: -101.587 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -125.286 Dist. restrs. and SS energy: 2.330 (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: 193 Temperature: 1.050000 Total energy: -1522.389839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.389839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.390561 (E_RNA) where: Base-Base interactions energy: -1092.583 where: short stacking energy: -454.031 Base-Backbone interact. energy: -1.751 local terms energy: -445.056611 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -73.056 flat angles C4'-P-C4' energy: -100.016 flat angles P-C4'-P energy: -62.072 tors. eta vs tors. theta energy: -132.018 Dist. restrs. and SS energy: 17.001 (S_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: 193 Temperature: 1.100000 Total energy: -1445.593917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.593917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.853495 (E_RNA) where: Base-Base interactions energy: -1029.299 where: short stacking energy: -422.243 Base-Backbone interact. energy: -0.329 local terms energy: -423.225022 where: bonds (distance) C4'-P energy: -73.176 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -93.947 flat angles P-C4'-P energy: -65.126 tors. eta vs tors. theta energy: -116.307 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1392.327689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.327689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.694196 (E_RNA) where: Base-Base interactions energy: -1012.018 where: short stacking energy: -395.166 Base-Backbone interact. energy: -1.987 local terms energy: -389.688594 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -77.988 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -105.929 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1411.816514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.816514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.847197 (E_RNA) where: Base-Base interactions energy: -1024.503 where: short stacking energy: -409.861 Base-Backbone interact. energy: 1.148 local terms energy: -403.491849 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -74.566 flat angles C4'-P-C4' energy: -81.357 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -115.363 Dist. restrs. and SS energy: 15.031 (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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1287.155775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.155775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.818962 (E_RNA) where: Base-Base interactions energy: -941.102 where: short stacking energy: -371.962 Base-Backbone interact. energy: 1.336 local terms energy: -360.052890 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -100.412 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. 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: -1268.366247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.366247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.926231 (E_RNA) where: Base-Base interactions energy: -933.953 where: short stacking energy: -370.758 Base-Backbone interact. energy: 3.914 local terms energy: -364.886909 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -95.261 Dist. restrs. and SS energy: 26.560 (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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1211.161846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.161846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.572102 (E_RNA) where: Base-Base interactions energy: -895.428 where: short stacking energy: -352.954 Base-Backbone interact. energy: -1.872 local terms energy: -332.272344 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -71.431 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -79.338 Dist. restrs. and SS energy: 18.410 (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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1615.286961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.286961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.278325 (E_RNA) where: Base-Base interactions energy: -1175.568 where: short stacking energy: -477.721 Base-Backbone interact. energy: 1.948 local terms energy: -447.658257 where: bonds (distance) C4'-P energy: -65.533 bonds (distance) P-C4' energy: -87.000 flat angles C4'-P-C4' energy: -91.740 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -134.996 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1590.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.547619 (E_RNA) where: Base-Base interactions energy: -1147.913 where: short stacking energy: -481.525 Base-Backbone interact. energy: -2.236 local terms energy: -455.398554 where: bonds (distance) C4'-P energy: -78.937 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -95.716 flat angles P-C4'-P energy: -66.657 tors. eta vs tors. theta energy: -135.192 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1551.263850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.263850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.957117 (E_RNA) where: Base-Base interactions energy: -1134.107 where: short stacking energy: -481.428 Base-Backbone interact. energy: 0.039 local terms energy: -434.889271 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -80.730 flat angles C4'-P-C4' energy: -86.107 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -133.500 Dist. restrs. and SS energy: 17.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1531.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.884868 (E_RNA) where: Base-Base interactions energy: -1134.308 where: short stacking energy: -434.882 Base-Backbone interact. energy: -0.978 local terms energy: -399.598122 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -92.720 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1481.451759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.451759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.185255 (E_RNA) where: Base-Base interactions energy: -1073.452 where: short stacking energy: -421.039 Base-Backbone interact. energy: -0.971 local terms energy: -413.762377 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -89.306 flat angles P-C4'-P energy: -68.378 tors. eta vs tors. theta energy: -123.019 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1346.484534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.484534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.868235 (E_RNA) where: Base-Base interactions energy: -962.929 where: short stacking energy: -397.967 Base-Backbone interact. energy: -2.334 local terms energy: -395.605509 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -78.262 flat angles C4'-P-C4' energy: -91.939 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -104.014 Dist. restrs. and SS energy: 14.384 (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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1338.348772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.348772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.840422 (E_RNA) where: Base-Base interactions energy: -982.491 where: short stacking energy: -384.900 Base-Backbone interact. energy: -3.529 local terms energy: -368.819887 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -77.382 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 16.492 (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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1307.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.633171 (E_RNA) where: Base-Base interactions energy: -931.258 where: short stacking energy: -369.867 Base-Backbone interact. energy: 3.410 local terms energy: -401.784650 where: bonds (distance) C4'-P energy: -85.739 bonds (distance) P-C4' energy: -82.261 flat angles C4'-P-C4' energy: -80.628 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -93.393 Dist. restrs. and SS energy: 21.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1286.651569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.651569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.322580 (E_RNA) where: Base-Base interactions energy: -939.811 where: short stacking energy: -378.733 Base-Backbone interact. energy: -1.252 local terms energy: -365.258924 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -74.103 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -103.153 Dist. restrs. and SS energy: 19.671 (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: 194 Temperature: 1.350000 Total energy: -1226.989398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.989398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.130228 (E_RNA) where: Base-Base interactions energy: -903.947 where: short stacking energy: -359.359 Base-Backbone interact. energy: -1.636 local terms energy: -343.547173 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -81.208 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -89.414 Dist. restrs. and SS energy: 22.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1649.134048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.134048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.645077 (E_RNA) where: Base-Base interactions energy: -1193.539 where: short stacking energy: -481.779 Base-Backbone interact. energy: -0.288 local terms energy: -461.818177 where: bonds (distance) C4'-P energy: -82.908 bonds (distance) P-C4' energy: -81.692 flat angles C4'-P-C4' energy: -97.973 flat angles P-C4'-P energy: -64.549 tors. eta vs tors. theta energy: -134.696 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1575.973563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.973563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.056838 (E_RNA) where: Base-Base interactions energy: -1133.310 where: short stacking energy: -467.824 Base-Backbone interact. energy: -0.139 local terms energy: -458.607982 where: bonds (distance) C4'-P energy: -88.146 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -94.986 flat angles P-C4'-P energy: -66.188 tors. eta vs tors. theta energy: -128.867 Dist. restrs. and SS energy: 16.083 (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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1549.851074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.851074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.514238 (E_RNA) where: Base-Base interactions energy: -1104.138 where: short stacking energy: -432.539 Base-Backbone interact. energy: -1.435 local terms energy: -449.941367 where: bonds (distance) C4'-P energy: -77.247 bonds (distance) P-C4' energy: -89.585 flat angles C4'-P-C4' energy: -97.728 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -128.281 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1544.733536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.733536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.839362 (E_RNA) where: Base-Base interactions energy: -1122.825 where: short stacking energy: -431.683 Base-Backbone interact. energy: 0.977 local terms energy: -426.991454 where: bonds (distance) C4'-P energy: -74.774 bonds (distance) P-C4' energy: -81.553 flat angles C4'-P-C4' energy: -95.893 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -119.022 Dist. restrs. and SS energy: 4.106 (S_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: 195 Temperature: 1.100000 Total energy: -1471.853664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.853664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.967073 (E_RNA) where: Base-Base interactions energy: -1059.606 where: short stacking energy: -431.055 Base-Backbone interact. energy: -3.643 local terms energy: -414.717265 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -77.495 flat angles C4'-P-C4' energy: -88.702 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -126.504 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1394.108912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.108912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.955480 (E_RNA) where: Base-Base interactions energy: -1032.393 where: short stacking energy: -405.727 Base-Backbone interact. energy: -1.110 local terms energy: -372.452153 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -81.246 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -100.468 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1350.716177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.716177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.137889 (E_RNA) where: Base-Base interactions energy: -960.882 where: short stacking energy: -380.052 Base-Backbone interact. energy: -0.774 local terms energy: -403.482488 where: bonds (distance) C4'-P energy: -74.566 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -92.790 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -105.814 Dist. restrs. and SS energy: 14.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1314.005944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.005944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.623451 (E_RNA) where: Base-Base interactions energy: -982.991 where: short stacking energy: -389.037 Base-Backbone interact. energy: -3.812 local terms energy: -342.820562 where: bonds (distance) C4'-P energy: -68.419 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -73.235 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -98.032 Dist. restrs. and SS energy: 15.618 (S_DIST_RNA) chem. 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: -1282.889856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.889856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.136910 (E_RNA) where: Base-Base interactions energy: -945.300 where: short stacking energy: -387.053 Base-Backbone interact. energy: 1.376 local terms energy: -356.212446 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -84.894 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -106.785 Dist. restrs. and SS energy: 17.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1174.337373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.337373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.993428 (E_RNA) where: Base-Base interactions energy: -859.936 where: short stacking energy: -334.329 Base-Backbone interact. energy: -2.386 local terms energy: -329.671113 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -70.545 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -81.841 Dist. restrs. and SS energy: 17.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1620.577775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.577775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.672288 (E_RNA) where: Base-Base interactions energy: -1170.116 where: short stacking energy: -481.803 Base-Backbone interact. energy: 0.272 local terms energy: -457.828352 where: bonds (distance) C4'-P energy: -77.636 bonds (distance) P-C4' energy: -82.740 flat angles C4'-P-C4' energy: -94.097 flat angles P-C4'-P energy: -72.524 tors. eta vs tors. theta energy: -130.831 Dist. restrs. and SS energy: 7.095 (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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1609.565202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.565202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.002557 (E_RNA) where: Base-Base interactions energy: -1153.727 where: short stacking energy: -474.719 Base-Backbone interact. energy: -1.555 local terms energy: -470.720333 where: bonds (distance) C4'-P energy: -81.446 bonds (distance) P-C4' energy: -86.265 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -141.270 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1566.603963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.603963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.656014 (E_RNA) where: Base-Base interactions energy: -1159.036 where: short stacking energy: -454.992 Base-Backbone interact. energy: -2.434 local terms energy: -420.185207 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -90.152 flat angles P-C4'-P energy: -57.781 tors. eta vs tors. theta energy: -132.308 Dist. restrs. and SS energy: 15.052 (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: 196 Temperature: 1.050000 Total energy: -1523.835934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.835934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.503164 (E_RNA) where: Base-Base interactions energy: -1111.138 where: short stacking energy: -460.445 Base-Backbone interact. energy: -0.648 local terms energy: -417.717201 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -80.413 flat angles C4'-P-C4' energy: -87.540 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -126.946 Dist. restrs. and SS energy: 5.667 (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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1416.605898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.605898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.046857 (E_RNA) where: Base-Base interactions energy: -1031.251 where: short stacking energy: -393.433 Base-Backbone interact. energy: 7.156 local terms energy: -409.951406 where: bonds (distance) C4'-P energy: -73.517 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -100.672 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -109.370 Dist. restrs. and SS energy: 17.441 (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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1421.924562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.924562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.091237 (E_RNA) where: Base-Base interactions energy: -1031.733 where: short stacking energy: -417.120 Base-Backbone interact. energy: 2.915 local terms energy: -402.273628 where: bonds (distance) C4'-P energy: -72.896 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -121.174 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1340.648705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.648705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.024692 (E_RNA) where: Base-Base interactions energy: -974.514 where: short stacking energy: -385.670 Base-Backbone interact. energy: 1.640 local terms energy: -383.150291 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -103.284 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1300.521078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.341390 (E_RNA) where: Base-Base interactions energy: -932.495 where: short stacking energy: -363.252 Base-Backbone interact. energy: 4.964 local terms energy: -388.810978 where: bonds (distance) C4'-P energy: -74.556 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -88.727 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -100.688 Dist. restrs. and SS energy: 15.820 (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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1286.509638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.509638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.306432 (E_RNA) where: Base-Base interactions energy: -932.752 where: short stacking energy: -377.847 Base-Backbone interact. energy: 1.739 local terms energy: -376.293629 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -98.917 Dist. restrs. and SS energy: 20.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1144.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.560239 (E_RNA) where: Base-Base interactions energy: -850.092 where: short stacking energy: -323.362 Base-Backbone interact. energy: -1.686 local terms energy: -327.781827 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -80.708 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 34.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1612.719342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.719342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.712081 (E_RNA) where: Base-Base interactions energy: -1167.370 where: short stacking energy: -470.343 Base-Backbone interact. energy: -1.814 local terms energy: -448.528252 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -89.466 flat angles C4'-P-C4' energy: -98.672 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -130.478 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1589.943823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.943823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.454081 (E_RNA) where: Base-Base interactions energy: -1128.429 where: short stacking energy: -465.355 Base-Backbone interact. energy: -0.953 local terms energy: -472.072563 where: bonds (distance) C4'-P energy: -88.734 bonds (distance) P-C4' energy: -93.064 flat angles C4'-P-C4' energy: -98.441 flat angles P-C4'-P energy: -59.344 tors. eta vs tors. theta energy: -132.490 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1540.659897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.659897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.035009 (E_RNA) where: Base-Base interactions energy: -1096.805 where: short stacking energy: -466.513 Base-Backbone interact. energy: 2.181 local terms energy: -463.410493 where: bonds (distance) C4'-P energy: -89.418 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -99.496 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -131.834 Dist. restrs. and SS energy: 17.375 (S_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: 197 Temperature: 1.050000 Total energy: -1539.241075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.241075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.664803 (E_RNA) where: Base-Base interactions energy: -1104.008 where: short stacking energy: -436.056 Base-Backbone interact. energy: -1.521 local terms energy: -438.135653 where: bonds (distance) C4'-P energy: -92.328 bonds (distance) P-C4' energy: -79.711 flat angles C4'-P-C4' energy: -91.293 flat angles P-C4'-P energy: -59.894 tors. eta vs tors. theta energy: -114.910 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1470.214207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.214207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.185619 (E_RNA) where: Base-Base interactions energy: -1056.953 where: short stacking energy: -426.775 Base-Backbone interact. energy: -0.781 local terms energy: -429.451896 where: bonds (distance) C4'-P energy: -78.318 bonds (distance) P-C4' energy: -84.516 flat angles C4'-P-C4' energy: -98.242 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -113.425 Dist. restrs. and SS energy: 16.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1448.422092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.422092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.422449 (E_RNA) where: Base-Base interactions energy: -1071.510 where: short stacking energy: -430.734 Base-Backbone interact. energy: -2.473 local terms energy: -386.438643 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -84.769 flat angles P-C4'-P energy: -60.556 tors. eta vs tors. theta energy: -115.009 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1318.534274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.534274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.462396 (E_RNA) where: Base-Base interactions energy: -968.662 where: short stacking energy: -391.732 Base-Backbone interact. energy: 0.581 local terms energy: -366.380655 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -86.219 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -107.656 Dist. restrs. and SS energy: 15.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1256.403104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.919052 (E_RNA) where: Base-Base interactions energy: -921.948 where: short stacking energy: -363.862 Base-Backbone interact. energy: -1.828 local terms energy: -342.142783 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -93.843 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1243.856497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.856497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.599510 (E_RNA) where: Base-Base interactions energy: -902.094 where: short stacking energy: -359.979 Base-Backbone interact. energy: -2.461 local terms energy: -360.044754 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -81.319 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -97.862 Dist. restrs. and SS energy: 20.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1167.065104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.065104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.854250 (E_RNA) where: Base-Base interactions energy: -855.059 where: short stacking energy: -327.946 Base-Backbone interact. energy: -1.190 local terms energy: -345.605666 where: bonds (distance) C4'-P energy: -78.982 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -78.254 Dist. restrs. and SS energy: 34.789 (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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1632.678004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.678004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.918692 (E_RNA) where: Base-Base interactions energy: -1172.251 where: short stacking energy: -476.508 Base-Backbone interact. energy: -1.001 local terms energy: -464.667549 where: bonds (distance) C4'-P energy: -86.368 bonds (distance) P-C4' energy: -81.639 flat angles C4'-P-C4' energy: -97.618 flat angles P-C4'-P energy: -64.937 tors. eta vs tors. theta energy: -134.105 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1604.278611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.278611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.919845 (E_RNA) where: Base-Base interactions energy: -1156.377 where: short stacking energy: -470.636 Base-Backbone interact. energy: -1.874 local terms energy: -456.668139 where: bonds (distance) C4'-P energy: -84.071 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -99.149 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -130.979 Dist. restrs. and SS energy: 10.641 (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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1544.296291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.296291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.728373 (E_RNA) where: Base-Base interactions energy: -1118.647 where: short stacking energy: -445.813 Base-Backbone interact. energy: 0.357 local terms energy: -442.437653 where: bonds (distance) C4'-P energy: -76.013 bonds (distance) P-C4' energy: -81.720 flat angles C4'-P-C4' energy: -101.950 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: -123.078 Dist. restrs. and SS energy: 16.432 (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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1537.512085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.512085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.002816 (E_RNA) where: Base-Base interactions energy: -1105.818 where: short stacking energy: -428.391 Base-Backbone interact. energy: -1.646 local terms energy: -437.539565 where: bonds (distance) C4'-P energy: -80.957 bonds (distance) P-C4' energy: -81.639 flat angles C4'-P-C4' energy: -100.409 flat angles P-C4'-P energy: -54.952 tors. eta vs tors. theta energy: -119.582 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1407.924502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.924502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.631893 (E_RNA) where: Base-Base interactions energy: -1033.887 where: short stacking energy: -405.540 Base-Backbone interact. energy: -1.099 local terms energy: -387.646131 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -86.988 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -108.100 Dist. restrs. and SS energy: 14.707 (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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1452.721951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.721951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.653694 (E_RNA) where: Base-Base interactions energy: -1053.792 where: short stacking energy: -436.705 Base-Backbone interact. energy: -1.361 local terms energy: -409.500262 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -91.912 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -119.366 Dist. restrs. and SS energy: 11.932 (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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1338.309890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.309890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.873211 (E_RNA) where: Base-Base interactions energy: -964.282 where: short stacking energy: -407.204 Base-Backbone interact. energy: 3.363 local terms energy: -392.954148 where: bonds (distance) C4'-P energy: -74.189 bonds (distance) P-C4' energy: -75.242 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -111.454 Dist. restrs. and SS energy: 15.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1239.560133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.560133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.056428 (E_RNA) where: Base-Base interactions energy: -881.636 where: short stacking energy: -343.105 Base-Backbone interact. energy: -0.313 local terms energy: -367.107456 where: bonds (distance) C4'-P energy: -74.433 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -84.723 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -88.930 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1281.667188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.667188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.626665 (E_RNA) where: Base-Base interactions energy: -954.445 where: short stacking energy: -376.677 Base-Backbone interact. energy: -2.818 local terms energy: -341.364050 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -90.580 Dist. restrs. and SS energy: 16.959 (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: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1171.771826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.771826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.756253 (E_RNA) where: Base-Base interactions energy: -841.996 where: short stacking energy: -342.741 Base-Backbone interact. energy: -0.512 local terms energy: -357.248915 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -74.276 flat angles C4'-P-C4' energy: -73.714 flat angles P-C4'-P energy: -60.408 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: 27.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1626.109360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.109360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.379927 (E_RNA) where: Base-Base interactions energy: -1166.153 where: short stacking energy: -471.660 Base-Backbone interact. energy: 1.646 local terms energy: -465.873550 where: bonds (distance) C4'-P energy: -88.691 bonds (distance) P-C4' energy: -84.197 flat angles C4'-P-C4' energy: -91.010 flat angles P-C4'-P energy: -73.323 tors. eta vs tors. theta energy: -128.653 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1598.777889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.777889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.882522 (E_RNA) where: Base-Base interactions energy: -1126.982 where: short stacking energy: -456.464 Base-Backbone interact. energy: -1.295 local terms energy: -478.605219 where: bonds (distance) C4'-P energy: -93.669 bonds (distance) P-C4' energy: -83.892 flat angles C4'-P-C4' energy: -102.802 flat angles P-C4'-P energy: -67.883 tors. eta vs tors. theta energy: -130.360 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1536.037191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.037191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.459856 (E_RNA) where: Base-Base interactions energy: -1137.187 where: short stacking energy: -456.824 Base-Backbone interact. energy: 1.473 local terms energy: -418.746105 where: bonds (distance) C4'-P energy: -76.297 bonds (distance) P-C4' energy: -69.953 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -125.714 Dist. restrs. and SS energy: 18.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1506.290160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.290160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.490590 (E_RNA) where: Base-Base interactions energy: -1085.790 where: short stacking energy: -413.527 Base-Backbone interact. energy: -1.109 local terms energy: -426.592015 where: bonds (distance) C4'-P energy: -80.383 bonds (distance) P-C4' energy: -84.205 flat angles C4'-P-C4' energy: -84.519 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -112.740 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1458.299864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.299864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.376745 (E_RNA) where: Base-Base interactions energy: -1057.117 where: short stacking energy: -424.800 Base-Backbone interact. energy: -1.257 local terms energy: -420.003091 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -80.926 flat angles C4'-P-C4' energy: -89.429 flat angles P-C4'-P energy: -59.837 tors. eta vs tors. theta energy: -118.857 Dist. restrs. and SS energy: 20.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1408.000250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.000250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.750219 (E_RNA) where: Base-Base interactions energy: -1003.794 where: short stacking energy: -409.252 Base-Backbone interact. energy: -0.100 local terms energy: -418.856477 where: bonds (distance) C4'-P energy: -80.999 bonds (distance) P-C4' energy: -82.659 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -63.875 tors. eta vs tors. theta energy: -115.666 Dist. restrs. and SS energy: 14.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1382.240883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.240883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.839699 (E_RNA) where: Base-Base interactions energy: -988.134 where: short stacking energy: -377.055 Base-Backbone interact. energy: -2.472 local terms energy: -398.233733 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -81.653 flat angles C4'-P-C4' energy: -84.868 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -109.128 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1286.958602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.958602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.514381 (E_RNA) where: Base-Base interactions energy: -920.922 where: short stacking energy: -375.935 Base-Backbone interact. energy: -2.717 local terms energy: -376.875387 where: bonds (distance) C4'-P energy: -73.315 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -54.969 tors. eta vs tors. theta energy: -98.007 Dist. restrs. and SS energy: 13.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1254.725354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.725354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.452269 (E_RNA) where: Base-Base interactions energy: -901.341 where: short stacking energy: -340.498 Base-Backbone interact. energy: -4.461 local terms energy: -357.649635 where: bonds (distance) C4'-P energy: -65.986 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -94.621 Dist. restrs. and SS energy: 8.727 (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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1169.624597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.624597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.123814 (E_RNA) where: Base-Base interactions energy: -860.218 where: short stacking energy: -338.463 Base-Backbone interact. energy: 4.066 local terms energy: -348.972096 where: bonds (distance) C4'-P energy: -77.080 bonds (distance) P-C4' energy: -75.978 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -79.427 Dist. restrs. and SS energy: 35.499 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1616.865994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.865994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.119112 (E_RNA) where: Base-Base interactions energy: -1159.510 where: short stacking energy: -467.379 Base-Backbone interact. energy: 1.801 local terms energy: -464.410384 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -98.498 flat angles P-C4'-P energy: -71.685 tors. eta vs tors. theta energy: -128.043 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1581.069028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.069028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.674808 (E_RNA) where: Base-Base interactions energy: -1128.081 where: short stacking energy: -468.430 Base-Backbone interact. energy: -0.822 local terms energy: -459.771212 where: bonds (distance) C4'-P energy: -81.394 bonds (distance) P-C4' energy: -91.328 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -65.881 tors. eta vs tors. theta energy: -130.753 Dist. restrs. and SS energy: 7.606 (S_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: 200 Temperature: 1.000000 Total energy: -1558.563832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.563832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.383767 (E_RNA) where: Base-Base interactions energy: -1110.381 where: short stacking energy: -437.751 Base-Backbone interact. energy: -1.817 local terms energy: -450.185478 where: bonds (distance) C4'-P energy: -87.041 bonds (distance) P-C4' energy: -82.469 flat angles C4'-P-C4' energy: -95.688 flat angles P-C4'-P energy: -62.335 tors. eta vs tors. theta energy: -122.653 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1533.010444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.010444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.319631 (E_RNA) where: Base-Base interactions energy: -1094.542 where: short stacking energy: -438.549 Base-Backbone interact. energy: 0.752 local terms energy: -453.529017 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -83.187 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -77.301 tors. eta vs tors. theta energy: -124.769 Dist. restrs. and SS energy: 14.309 (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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1428.093147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.093147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.908430 (E_RNA) where: Base-Base interactions energy: -1029.777 where: short stacking energy: -427.371 Base-Backbone interact. energy: 0.780 local terms energy: -419.911323 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -72.336 flat angles C4'-P-C4' energy: -95.645 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: 20.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1396.880000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.880000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.553435 (E_RNA) where: Base-Base interactions energy: -1008.207 where: short stacking energy: -385.968 Base-Backbone interact. energy: 2.190 local terms energy: -407.536055 where: bonds (distance) C4'-P energy: -78.868 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -85.928 flat angles P-C4'-P energy: -67.571 tors. eta vs tors. theta energy: -107.719 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1327.597667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.597667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.189938 (E_RNA) where: Base-Base interactions energy: -958.810 where: short stacking energy: -411.062 Base-Backbone interact. energy: -1.369 local terms energy: -383.010354 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -86.171 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 15.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1287.450022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.450022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.128513 (E_RNA) where: Base-Base interactions energy: -921.882 where: short stacking energy: -367.756 Base-Backbone interact. energy: 4.115 local terms energy: -387.361811 where: bonds (distance) C4'-P energy: -68.981 bonds (distance) P-C4' energy: -78.555 flat angles C4'-P-C4' energy: -87.709 flat angles P-C4'-P energy: -57.805 tors. eta vs tors. theta energy: -94.312 Dist. restrs. and SS energy: 17.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1195.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.121939 (E_RNA) where: Base-Base interactions energy: -860.939 where: short stacking energy: -357.454 Base-Backbone interact. energy: 1.629 local terms energy: -360.812103 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -76.753 flat angles P-C4'-P energy: -53.307 tors. eta vs tors. theta energy: -96.767 Dist. restrs. and SS energy: 24.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1184.126478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.126478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.151446 (E_RNA) where: Base-Base interactions energy: -883.696 where: short stacking energy: -330.098 Base-Backbone interact. energy: 6.267 local terms energy: -316.721812 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: 10.025 (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: 201 Temperature: 0.900000 Total energy: -1611.098401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.098401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.481623 (E_RNA) where: Base-Base interactions energy: -1157.454 where: short stacking energy: -463.338 Base-Backbone interact. energy: 2.458 local terms energy: -462.485924 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -96.720 flat angles C4'-P-C4' energy: -96.038 flat angles P-C4'-P energy: -66.775 tors. eta vs tors. theta energy: -119.342 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1568.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.221464 (E_RNA) where: Base-Base interactions energy: -1137.155 where: short stacking energy: -451.324 Base-Backbone interact. energy: 0.472 local terms energy: -438.538110 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -89.387 flat angles C4'-P-C4' energy: -102.779 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -123.298 Dist. restrs. and SS energy: 6.601 (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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1555.867188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.867188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.529537 (E_RNA) where: Base-Base interactions energy: -1115.022 where: short stacking energy: -423.099 Base-Backbone interact. energy: 0.725 local terms energy: -451.232148 where: bonds (distance) C4'-P energy: -78.241 bonds (distance) P-C4' energy: -91.627 flat angles C4'-P-C4' energy: -97.799 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -119.977 Dist. restrs. and SS energy: 9.662 (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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1535.703866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.703866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.838905 (E_RNA) where: Base-Base interactions energy: -1095.990 where: short stacking energy: -449.542 Base-Backbone interact. energy: -0.725 local terms energy: -452.124381 where: bonds (distance) C4'-P energy: -83.527 bonds (distance) P-C4' energy: -76.665 flat angles C4'-P-C4' energy: -94.721 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -135.849 Dist. restrs. and SS energy: 13.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1470.925996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.925996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.424122 (E_RNA) where: Base-Base interactions energy: -1078.140 where: short stacking energy: -434.805 Base-Backbone interact. energy: 1.151 local terms energy: -403.435225 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -85.435 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -124.840 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1379.895058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.895058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.142593 (E_RNA) where: Base-Base interactions energy: -993.871 where: short stacking energy: -392.540 Base-Backbone interact. energy: 1.449 local terms energy: -410.720163 where: bonds (distance) C4'-P energy: -75.918 bonds (distance) P-C4' energy: -85.535 flat angles C4'-P-C4' energy: -79.207 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -101.957 Dist. restrs. and SS energy: 23.248 (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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1362.249294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.249294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.545676 (E_RNA) where: Base-Base interactions energy: -967.669 where: short stacking energy: -376.808 Base-Backbone interact. energy: -1.483 local terms energy: -411.393481 where: bonds (distance) C4'-P energy: -74.633 bonds (distance) P-C4' energy: -87.259 flat angles C4'-P-C4' energy: -91.396 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -100.546 Dist. restrs. and SS energy: 18.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1282.606508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.606508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.148223 (E_RNA) where: Base-Base interactions energy: -945.220 where: short stacking energy: -378.091 Base-Backbone interact. energy: 7.436 local terms energy: -357.364355 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -68.674 flat angles C4'-P-C4' energy: -75.384 flat angles P-C4'-P energy: -66.267 tors. eta vs tors. theta energy: -90.019 Dist. restrs. and SS energy: 12.542 (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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1238.379734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.379734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.662541 (E_RNA) where: Base-Base interactions energy: -914.778 where: short stacking energy: -375.107 Base-Backbone interact. energy: 2.961 local terms energy: -359.845649 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -79.087 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -90.056 Dist. restrs. and SS energy: 33.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1238.567573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.567573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.070724 (E_RNA) where: Base-Base interactions energy: -914.716 where: short stacking energy: -366.713 Base-Backbone interact. energy: 0.565 local terms energy: -341.919321 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -71.314 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 17.503 (S_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: 202 Temperature: 0.900000 Total energy: -1606.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.937638 (E_RNA) where: Base-Base interactions energy: -1141.561 where: short stacking energy: -461.675 Base-Backbone interact. energy: -1.005 local terms energy: -471.371268 where: bonds (distance) C4'-P energy: -88.172 bonds (distance) P-C4' energy: -82.401 flat angles C4'-P-C4' energy: -104.586 flat angles P-C4'-P energy: -70.217 tors. eta vs tors. theta energy: -125.995 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1587.262999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.262999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.482400 (E_RNA) where: Base-Base interactions energy: -1150.142 where: short stacking energy: -451.580 Base-Backbone interact. energy: -1.997 local terms energy: -440.343791 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -84.706 flat angles C4'-P-C4' energy: -94.022 flat angles P-C4'-P energy: -68.917 tors. eta vs tors. theta energy: -122.337 Dist. restrs. and SS energy: 5.219 (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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1547.878103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.878103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.759129 (E_RNA) where: Base-Base interactions energy: -1116.054 where: short stacking energy: -474.886 Base-Backbone interact. energy: -1.537 local terms energy: -446.167654 where: bonds (distance) C4'-P energy: -82.768 bonds (distance) P-C4' energy: -76.735 flat angles C4'-P-C4' energy: -96.036 flat angles P-C4'-P energy: -57.251 tors. eta vs tors. theta energy: -133.378 Dist. restrs. and SS energy: 15.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1543.879544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.879544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.120894 (E_RNA) where: Base-Base interactions energy: -1129.383 where: short stacking energy: -432.874 Base-Backbone interact. energy: 1.433 local terms energy: -427.171080 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -81.266 flat angles C4'-P-C4' energy: -96.646 flat angles P-C4'-P energy: -62.660 tors. eta vs tors. theta energy: -124.235 Dist. restrs. and SS energy: 11.241 (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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1445.616445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.616445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.132682 (E_RNA) where: Base-Base interactions energy: -1044.517 where: short stacking energy: -427.847 Base-Backbone interact. energy: 2.715 local terms energy: -415.331039 where: bonds (distance) C4'-P energy: -69.413 bonds (distance) P-C4' energy: -74.016 flat angles C4'-P-C4' energy: -92.728 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -118.848 Dist. restrs. and SS energy: 11.516 (S_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: 202 Temperature: 1.150000 Total energy: -1389.178406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.178406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.637869 (E_RNA) where: Base-Base interactions energy: -1028.768 where: short stacking energy: -396.732 Base-Backbone interact. energy: 1.253 local terms energy: -385.121882 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -108.448 Dist. restrs. and SS energy: 23.459 (S_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: 202 Temperature: 1.200000 Total energy: -1309.056968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.056968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.465309 (E_RNA) where: Base-Base interactions energy: -935.837 where: short stacking energy: -381.183 Base-Backbone interact. energy: 0.430 local terms energy: -385.058598 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -76.370 flat angles C4'-P-C4' energy: -94.626 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -102.813 Dist. restrs. and SS energy: 11.408 (S_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: 202 Temperature: 1.250000 Total energy: -1321.547338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.547338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.474287 (E_RNA) where: Base-Base interactions energy: -945.087 where: short stacking energy: -372.413 Base-Backbone interact. energy: -2.032 local terms energy: -397.355415 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -90.630 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -109.446 Dist. restrs. and SS energy: 22.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1277.292514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.292514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.759855 (E_RNA) where: Base-Base interactions energy: -941.757 where: short stacking energy: -382.066 Base-Backbone interact. energy: -0.277 local terms energy: -352.726402 where: bonds (distance) C4'-P energy: -73.235 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -99.213 Dist. restrs. and SS energy: 17.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1174.202088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.202088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.309565 (E_RNA) where: Base-Base interactions energy: -855.606 where: short stacking energy: -347.100 Base-Backbone interact. energy: 0.014 local terms energy: -345.717414 where: bonds (distance) C4'-P energy: -78.802 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -82.483 Dist. restrs. and SS energy: 27.107 (S_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: 203 Temperature: 0.900000 Total energy: -1612.484928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.484928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.814477 (E_RNA) where: Base-Base interactions energy: -1163.489 where: short stacking energy: -475.657 Base-Backbone interact. energy: -2.341 local terms energy: -452.983897 where: bonds (distance) C4'-P energy: -87.375 bonds (distance) P-C4' energy: -88.617 flat angles C4'-P-C4' energy: -87.846 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -130.313 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1591.758430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.758430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.075776 (E_RNA) where: Base-Base interactions energy: -1132.940 where: short stacking energy: -473.017 Base-Backbone interact. energy: -0.471 local terms energy: -463.664346 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -85.098 flat angles C4'-P-C4' energy: -95.154 flat angles P-C4'-P energy: -66.512 tors. eta vs tors. theta energy: -135.293 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1544.163107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.163107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.845541 (E_RNA) where: Base-Base interactions energy: -1104.232 where: short stacking energy: -448.484 Base-Backbone interact. energy: -1.346 local terms energy: -451.267503 where: bonds (distance) C4'-P energy: -77.052 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -103.326 flat angles P-C4'-P energy: -64.385 tors. eta vs tors. theta energy: -130.421 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1547.738615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.738615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.394300 (E_RNA) where: Base-Base interactions energy: -1117.381 where: short stacking energy: -433.844 Base-Backbone interact. energy: -2.528 local terms energy: -437.485515 where: bonds (distance) C4'-P energy: -87.411 bonds (distance) P-C4' energy: -74.057 flat angles C4'-P-C4' energy: -93.896 flat angles P-C4'-P energy: -63.690 tors. eta vs tors. theta energy: -118.432 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1450.758101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.758101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.509855 (E_RNA) where: Base-Base interactions energy: -1044.885 where: short stacking energy: -420.093 Base-Backbone interact. energy: -1.039 local terms energy: -427.585539 where: bonds (distance) C4'-P energy: -81.839 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -94.675 flat angles P-C4'-P energy: -63.473 tors. eta vs tors. theta energy: -116.776 Dist. restrs. and SS energy: 22.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1411.790538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.790538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.654335 (E_RNA) where: Base-Base interactions energy: -1017.391 where: short stacking energy: -406.437 Base-Backbone interact. energy: 1.053 local terms energy: -411.316251 where: bonds (distance) C4'-P energy: -79.293 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -88.893 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -113.012 Dist. restrs. and SS energy: 15.864 (S_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: 203 Temperature: 1.200000 Total energy: -1341.556030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.556030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.982326 (E_RNA) where: Base-Base interactions energy: -961.489 where: short stacking energy: -385.417 Base-Backbone interact. energy: -0.342 local terms energy: -396.151050 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -80.735 flat angles C4'-P-C4' energy: -78.781 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -106.469 Dist. restrs. and SS energy: 16.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1295.682946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.682946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.783086 (E_RNA) where: Base-Base interactions energy: -943.882 where: short stacking energy: -376.169 Base-Backbone interact. energy: -0.679 local terms energy: -373.222316 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -82.373 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: 22.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1241.935676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.935676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.762349 (E_RNA) where: Base-Base interactions energy: -911.977 where: short stacking energy: -360.740 Base-Backbone interact. energy: -1.143 local terms energy: -334.642894 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -76.878 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -97.724 Dist. restrs. and SS energy: 5.827 (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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1181.922823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.922823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.778328 (E_RNA) where: Base-Base interactions energy: -848.776 where: short stacking energy: -332.137 Base-Backbone interact. energy: -1.134 local terms energy: -347.868220 where: bonds (distance) C4'-P energy: -70.409 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -86.730 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -88.671 Dist. restrs. and SS energy: 15.856 (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: 204 Temperature: 0.900000 Total energy: -1607.502114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.502114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.431484 (E_RNA) where: Base-Base interactions energy: -1157.052 where: short stacking energy: -463.093 Base-Backbone interact. energy: 2.761 local terms energy: -463.139826 where: bonds (distance) C4'-P energy: -89.578 bonds (distance) P-C4' energy: -82.668 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -129.205 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1568.829607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.829607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.846674 (E_RNA) where: Base-Base interactions energy: -1138.224 where: short stacking energy: -459.022 Base-Backbone interact. energy: 0.183 local terms energy: -437.805957 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -83.549 flat angles C4'-P-C4' energy: -92.085 flat angles P-C4'-P energy: -65.892 tors. eta vs tors. theta energy: -126.895 Dist. restrs. and SS energy: 7.017 (S_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: -1558.469106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.469106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.118323 (E_RNA) where: Base-Base interactions energy: -1136.077 where: short stacking energy: -467.166 Base-Backbone interact. energy: -1.774 local terms energy: -433.266755 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -75.628 flat angles C4'-P-C4' energy: -89.516 flat angles P-C4'-P energy: -70.127 tors. eta vs tors. theta energy: -132.685 Dist. restrs. and SS energy: 12.649 (S_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: 204 Temperature: 1.050000 Total energy: -1542.482783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.482783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.744462 (E_RNA) where: Base-Base interactions energy: -1102.561 where: short stacking energy: -433.771 Base-Backbone interact. energy: 0.435 local terms energy: -446.618660 where: bonds (distance) C4'-P energy: -88.291 bonds (distance) P-C4' energy: -74.792 flat angles C4'-P-C4' energy: -96.336 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -129.503 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1457.620646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.620646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.419937 (E_RNA) where: Base-Base interactions energy: -1066.149 where: short stacking energy: -436.018 Base-Backbone interact. energy: 5.861 local terms energy: -410.131964 where: bonds (distance) C4'-P energy: -83.723 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -96.137 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -120.078 Dist. restrs. and SS energy: 12.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1421.973719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.973719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.817164 (E_RNA) where: Base-Base interactions energy: -1022.082 where: short stacking energy: -416.641 Base-Backbone interact. energy: -3.654 local terms energy: -412.080703 where: bonds (distance) C4'-P energy: -79.111 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -93.656 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -117.374 Dist. restrs. and SS energy: 15.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1357.155330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.155330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.938286 (E_RNA) where: Base-Base interactions energy: -1002.849 where: short stacking energy: -410.420 Base-Backbone interact. energy: 2.796 local terms energy: -390.885121 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -82.310 flat angles C4'-P-C4' energy: -81.294 flat angles P-C4'-P energy: -61.742 tors. eta vs tors. theta energy: -103.500 Dist. restrs. and SS energy: 33.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1319.063844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.063844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.694045 (E_RNA) where: Base-Base interactions energy: -963.837 where: short stacking energy: -382.460 Base-Backbone interact. energy: 4.041 local terms energy: -376.898463 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -111.717 Dist. restrs. and SS energy: 17.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1247.042627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.042627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.947388 (E_RNA) where: Base-Base interactions energy: -908.769 where: short stacking energy: -358.472 Base-Backbone interact. energy: -2.957 local terms energy: -353.220685 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -83.772 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -104.964 Dist. restrs. and SS energy: 17.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1199.240900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.240900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.078441 (E_RNA) where: Base-Base interactions energy: -900.075 where: short stacking energy: -346.908 Base-Backbone interact. energy: 8.421 local terms energy: -318.424288 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -70.676 flat angles C4'-P-C4' energy: -78.569 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1618.700253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.700253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.635761 (E_RNA) where: Base-Base interactions energy: -1162.397 where: short stacking energy: -463.083 Base-Backbone interact. energy: -1.707 local terms energy: -461.531188 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -97.400 flat angles C4'-P-C4' energy: -99.224 flat angles P-C4'-P energy: -71.755 tors. eta vs tors. theta energy: -131.101 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1598.890357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.890357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.295606 (E_RNA) where: Base-Base interactions energy: -1132.538 where: short stacking energy: -466.028 Base-Backbone interact. energy: 2.239 local terms energy: -473.996086 where: bonds (distance) C4'-P energy: -85.608 bonds (distance) P-C4' energy: -84.361 flat angles C4'-P-C4' energy: -101.296 flat angles P-C4'-P energy: -69.652 tors. eta vs tors. theta energy: -133.078 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1540.609208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.609208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.105446 (E_RNA) where: Base-Base interactions energy: -1113.470 where: short stacking energy: -448.865 Base-Backbone interact. energy: -0.105 local terms energy: -441.531158 where: bonds (distance) C4'-P energy: -81.301 bonds (distance) P-C4' energy: -83.763 flat angles C4'-P-C4' energy: -88.301 flat angles P-C4'-P energy: -62.792 tors. eta vs tors. theta energy: -125.375 Dist. restrs. and SS energy: 14.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1521.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.822755 (E_RNA) where: Base-Base interactions energy: -1101.514 where: short stacking energy: -438.594 Base-Backbone interact. energy: 3.309 local terms energy: -427.617971 where: bonds (distance) C4'-P energy: -79.580 bonds (distance) P-C4' energy: -66.891 flat angles C4'-P-C4' energy: -88.849 flat angles P-C4'-P energy: -64.847 tors. eta vs tors. theta energy: -127.450 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1473.210052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.210052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.508733 (E_RNA) where: Base-Base interactions energy: -1082.544 where: short stacking energy: -432.386 Base-Backbone interact. energy: -2.672 local terms energy: -400.292825 where: bonds (distance) C4'-P energy: -79.652 bonds (distance) P-C4' energy: -71.781 flat angles C4'-P-C4' energy: -84.089 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -114.866 Dist. restrs. and SS energy: 12.299 (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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1424.663868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.663868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.188704 (E_RNA) where: Base-Base interactions energy: -1044.787 where: short stacking energy: -424.073 Base-Backbone interact. energy: -0.118 local terms energy: -393.283081 where: bonds (distance) C4'-P energy: -78.940 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -91.403 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -108.749 Dist. restrs. and SS energy: 13.525 (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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1328.904360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.904360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.274413 (E_RNA) where: Base-Base interactions energy: -972.942 where: short stacking energy: -405.659 Base-Backbone interact. energy: 8.254 local terms energy: -388.586671 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -73.169 flat angles C4'-P-C4' energy: -86.223 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -114.270 Dist. restrs. and SS energy: 24.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1298.122327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.122327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.954283 (E_RNA) where: Base-Base interactions energy: -946.962 where: short stacking energy: -388.552 Base-Backbone interact. energy: -0.895 local terms energy: -366.098001 where: bonds (distance) C4'-P energy: -68.871 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -95.244 Dist. restrs. and SS energy: 15.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1203.386892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.386892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.724000 (E_RNA) where: Base-Base interactions energy: -867.108 where: short stacking energy: -358.283 Base-Backbone interact. energy: 3.781 local terms energy: -348.397106 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -87.223 Dist. restrs. and SS energy: 8.337 (S_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: 205 Temperature: 1.350000 Total energy: -1209.385449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.385449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.400575 (E_RNA) where: Base-Base interactions energy: -875.116 where: short stacking energy: -333.161 Base-Backbone interact. energy: -2.610 local terms energy: -347.673783 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -84.426 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: 16.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1624.392230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.392230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.286196 (E_RNA) where: Base-Base interactions energy: -1169.302 where: short stacking energy: -475.363 Base-Backbone interact. energy: -1.718 local terms energy: -458.265650 where: bonds (distance) C4'-P energy: -83.128 bonds (distance) P-C4' energy: -86.138 flat angles C4'-P-C4' energy: -94.005 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -133.585 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1586.231883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.231883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.506353 (E_RNA) where: Base-Base interactions energy: -1147.962 where: short stacking energy: -471.523 Base-Backbone interact. energy: -0.168 local terms energy: -444.376657 where: bonds (distance) C4'-P energy: -79.568 bonds (distance) P-C4' energy: -80.882 flat angles C4'-P-C4' energy: -93.678 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -130.550 Dist. restrs. and SS energy: 6.274 (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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1571.688037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.688037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.991495 (E_RNA) where: Base-Base interactions energy: -1137.341 where: short stacking energy: -451.123 Base-Backbone interact. energy: -2.337 local terms energy: -440.312665 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -86.130 flat angles C4'-P-C4' energy: -84.943 flat angles P-C4'-P energy: -67.578 tors. eta vs tors. theta energy: -122.179 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1524.200725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.200725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.692201 (E_RNA) where: Base-Base interactions energy: -1078.056 where: short stacking energy: -420.367 Base-Backbone interact. energy: -2.288 local terms energy: -453.348808 where: bonds (distance) C4'-P energy: -83.781 bonds (distance) P-C4' energy: -86.791 flat angles C4'-P-C4' energy: -92.999 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -123.036 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1459.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.956732 (E_RNA) where: Base-Base interactions energy: -1063.135 where: short stacking energy: -405.700 Base-Backbone interact. energy: -2.186 local terms energy: -406.635651 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -88.668 flat angles P-C4'-P energy: -65.867 tors. eta vs tors. theta energy: -116.257 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: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1436.722148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.722148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.666213 (E_RNA) where: Base-Base interactions energy: -1030.688 where: short stacking energy: -406.607 Base-Backbone interact. energy: 0.148 local terms energy: -420.125920 where: bonds (distance) C4'-P energy: -68.786 bonds (distance) P-C4' energy: -83.914 flat angles C4'-P-C4' energy: -84.705 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -123.156 Dist. restrs. and SS energy: 13.944 (S_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: 206 Temperature: 1.200000 Total energy: -1336.490189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.490189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.799870 (E_RNA) where: Base-Base interactions energy: -964.193 where: short stacking energy: -374.748 Base-Backbone interact. energy: 2.463 local terms energy: -389.069910 where: bonds (distance) C4'-P energy: -66.962 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -83.790 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -108.217 Dist. restrs. and SS energy: 14.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1293.771392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.771392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.643554 (E_RNA) where: Base-Base interactions energy: -963.571 where: short stacking energy: -392.126 Base-Backbone interact. energy: -1.197 local terms energy: -345.874833 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -109.437 Dist. restrs. and SS energy: 16.872 (S_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: 206 Temperature: 1.300000 Total energy: -1191.321097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.321097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.551758 (E_RNA) where: Base-Base interactions energy: -866.326 where: short stacking energy: -341.240 Base-Backbone interact. energy: -3.472 local terms energy: -342.753753 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -90.257 Dist. restrs. and SS energy: 21.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1216.247638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.247638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.242381 (E_RNA) where: Base-Base interactions energy: -888.904 where: short stacking energy: -365.256 Base-Backbone interact. energy: -2.709 local terms energy: -338.629570 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -71.166 flat angles C4'-P-C4' energy: -77.997 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -98.920 Dist. restrs. and SS energy: 13.995 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1612.913200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.913200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.792459 (E_RNA) where: Base-Base interactions energy: -1160.698 where: short stacking energy: -473.614 Base-Backbone interact. energy: -1.298 local terms energy: -456.796677 where: bonds (distance) C4'-P energy: -82.564 bonds (distance) P-C4' energy: -75.656 flat angles C4'-P-C4' energy: -100.156 flat angles P-C4'-P energy: -71.272 tors. eta vs tors. theta energy: -127.150 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1607.550538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.550538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.485755 (E_RNA) where: Base-Base interactions energy: -1148.098 where: short stacking energy: -441.337 Base-Backbone interact. energy: 1.176 local terms energy: -465.563157 where: bonds (distance) C4'-P energy: -76.476 bonds (distance) P-C4' energy: -88.012 flat angles C4'-P-C4' energy: -102.832 flat angles P-C4'-P energy: -67.609 tors. eta vs tors. theta energy: -130.634 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1553.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.484832 (E_RNA) where: Base-Base interactions energy: -1118.392 where: short stacking energy: -438.585 Base-Backbone interact. energy: 1.677 local terms energy: -445.770168 where: bonds (distance) C4'-P energy: -90.071 bonds (distance) P-C4' energy: -83.829 flat angles C4'-P-C4' energy: -84.710 flat angles P-C4'-P energy: -64.538 tors. eta vs tors. theta energy: -122.622 Dist. restrs. and SS energy: 8.737 (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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1521.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.750435 (E_RNA) where: Base-Base interactions energy: -1087.840 where: short stacking energy: -426.974 Base-Backbone interact. energy: -1.709 local terms energy: -442.200709 where: bonds (distance) C4'-P energy: -87.241 bonds (distance) P-C4' energy: -77.104 flat angles C4'-P-C4' energy: -95.919 flat angles P-C4'-P energy: -57.255 tors. eta vs tors. theta energy: -124.683 Dist. restrs. and SS energy: 10.431 (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: 207 Temperature: 1.100000 Total energy: -1480.565944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.565944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.772300 (E_RNA) where: Base-Base interactions energy: -1085.224 where: short stacking energy: -415.611 Base-Backbone interact. energy: 0.437 local terms energy: -405.985290 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -67.955 flat angles C4'-P-C4' energy: -95.643 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -109.175 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1429.221042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.221042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.550920 (E_RNA) where: Base-Base interactions energy: -1044.682 where: short stacking energy: -435.432 Base-Backbone interact. energy: -1.696 local terms energy: -397.172960 where: bonds (distance) C4'-P energy: -75.362 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -87.730 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -123.015 Dist. restrs. and SS energy: 14.330 (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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1337.231504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.231504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.474397 (E_RNA) where: Base-Base interactions energy: -988.677 where: short stacking energy: -401.496 Base-Backbone interact. energy: -2.340 local terms energy: -363.457807 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -86.888 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -110.651 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1285.526037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.526037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.937133 (E_RNA) where: Base-Base interactions energy: -933.474 where: short stacking energy: -377.469 Base-Backbone interact. energy: 4.851 local terms energy: -373.314051 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -78.119 flat angles C4'-P-C4' energy: -84.682 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -94.676 Dist. restrs. and SS energy: 16.411 (S_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: 207 Temperature: 1.300000 Total energy: -1239.577639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.577639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.939067 (E_RNA) where: Base-Base interactions energy: -905.648 where: short stacking energy: -365.748 Base-Backbone interact. energy: -2.526 local terms energy: -347.764876 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: 16.361 (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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1231.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.869447 (E_RNA) where: Base-Base interactions energy: -907.450 where: short stacking energy: -388.044 Base-Backbone interact. energy: -1.077 local terms energy: -345.341961 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -68.879 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -97.634 Dist. restrs. and SS energy: 22.309 (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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1621.436651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.436651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.501894 (E_RNA) where: Base-Base interactions energy: -1168.023 where: short stacking energy: -454.829 Base-Backbone interact. energy: -5.203 local terms energy: -453.275627 where: bonds (distance) C4'-P energy: -78.206 bonds (distance) P-C4' energy: -88.757 flat angles C4'-P-C4' energy: -93.761 flat angles P-C4'-P energy: -65.686 tors. eta vs tors. theta energy: -126.866 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1592.909600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.909600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.292753 (E_RNA) where: Base-Base interactions energy: -1161.672 where: short stacking energy: -455.825 Base-Backbone interact. energy: 0.063 local terms energy: -435.683588 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -96.213 flat angles P-C4'-P energy: -64.704 tors. eta vs tors. theta energy: -126.614 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1546.879678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.879678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.484206 (E_RNA) where: Base-Base interactions energy: -1130.976 where: short stacking energy: -442.673 Base-Backbone interact. energy: -3.052 local terms energy: -426.456123 where: bonds (distance) C4'-P energy: -67.253 bonds (distance) P-C4' energy: -82.113 flat angles C4'-P-C4' energy: -91.877 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -124.494 Dist. restrs. and SS energy: 13.605 (S_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: -1505.063946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.063946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.044177 (E_RNA) where: Base-Base interactions energy: -1085.104 where: short stacking energy: -422.278 Base-Backbone interact. energy: 0.634 local terms energy: -428.574275 where: bonds (distance) C4'-P energy: -86.568 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -85.062 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -122.455 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: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1489.454629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.454629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.128269 (E_RNA) where: Base-Base interactions energy: -1076.983 where: short stacking energy: -427.856 Base-Backbone interact. energy: 0.821 local terms energy: -427.966035 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -82.805 flat angles C4'-P-C4' energy: -93.333 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -128.888 Dist. restrs. and SS energy: 14.674 (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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1425.654229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.654229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.042484 (E_RNA) where: Base-Base interactions energy: -1032.793 where: short stacking energy: -396.722 Base-Backbone interact. energy: 0.393 local terms energy: -406.642264 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -97.862 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -110.062 Dist. restrs. and SS energy: 13.388 (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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1309.975134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.975134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.093842 (E_RNA) where: Base-Base interactions energy: -968.445 where: short stacking energy: -393.186 Base-Backbone interact. energy: 0.257 local terms energy: -360.906235 where: bonds (distance) C4'-P energy: -71.724 bonds (distance) P-C4' energy: -73.192 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -100.882 Dist. restrs. and SS energy: 19.119 (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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1265.762098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.762098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.176041 (E_RNA) where: Base-Base interactions energy: -926.888 where: short stacking energy: -362.276 Base-Backbone interact. energy: 4.636 local terms energy: -368.924980 where: bonds (distance) C4'-P energy: -70.443 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -71.986 flat angles P-C4'-P energy: -55.968 tors. eta vs tors. theta energy: -101.040 Dist. restrs. and SS energy: 25.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1217.802228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.802228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.140766 (E_RNA) where: Base-Base interactions energy: -877.248 where: short stacking energy: -350.973 Base-Backbone interact. energy: -2.814 local terms energy: -350.078836 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -74.357 flat angles C4'-P-C4' energy: -82.580 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -90.405 Dist. restrs. and SS energy: 12.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1208.849219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.849219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.247687 (E_RNA) where: Base-Base interactions energy: -890.707 where: short stacking energy: -345.671 Base-Backbone interact. energy: 1.287 local terms energy: -334.827794 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 15.398 (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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1612.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.060359 (E_RNA) where: Base-Base interactions energy: -1163.425 where: short stacking energy: -457.049 Base-Backbone interact. energy: 4.485 local terms energy: -457.120162 where: bonds (distance) C4'-P energy: -74.299 bonds (distance) P-C4' energy: -89.733 flat angles C4'-P-C4' energy: -96.365 flat angles P-C4'-P energy: -68.140 tors. eta vs tors. theta energy: -128.584 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1610.271766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.271766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.678646 (E_RNA) where: Base-Base interactions energy: -1150.886 where: short stacking energy: -469.788 Base-Backbone interact. energy: -1.493 local terms energy: -464.299510 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -84.570 flat angles C4'-P-C4' energy: -104.054 flat angles P-C4'-P energy: -70.664 tors. eta vs tors. theta energy: -132.173 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1547.657450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.657450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.664683 (E_RNA) where: Base-Base interactions energy: -1117.933 where: short stacking energy: -454.325 Base-Backbone interact. energy: -1.212 local terms energy: -440.519193 where: bonds (distance) C4'-P energy: -82.308 bonds (distance) P-C4' energy: -89.735 flat angles C4'-P-C4' energy: -91.795 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -118.453 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1510.736708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.736708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.765807 (E_RNA) where: Base-Base interactions energy: -1098.451 where: short stacking energy: -432.180 Base-Backbone interact. energy: -0.598 local terms energy: -426.716811 where: bonds (distance) C4'-P energy: -73.088 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -85.392 flat angles P-C4'-P energy: -59.880 tors. eta vs tors. theta energy: -128.179 Dist. restrs. and SS energy: 15.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1485.782987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.782987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.580518 (E_RNA) where: Base-Base interactions energy: -1078.146 where: short stacking energy: -427.872 Base-Backbone interact. energy: 1.447 local terms energy: -414.880914 where: bonds (distance) C4'-P energy: -79.259 bonds (distance) P-C4' energy: -81.433 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -117.813 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1399.841032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.841032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.933498 (E_RNA) where: Base-Base interactions energy: -1013.456 where: short stacking energy: -397.496 Base-Backbone interact. energy: 2.374 local terms energy: -399.851386 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -77.867 flat angles C4'-P-C4' energy: -88.276 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -112.999 Dist. restrs. and SS energy: 11.092 (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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1332.089890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.089890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.052348 (E_RNA) where: Base-Base interactions energy: -968.286 where: short stacking energy: -406.008 Base-Backbone interact. energy: 0.122 local terms energy: -389.888744 where: bonds (distance) C4'-P energy: -63.680 bonds (distance) P-C4' energy: -73.944 flat angles C4'-P-C4' energy: -89.656 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -106.309 Dist. restrs. and SS energy: 25.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1255.880924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.880924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.711716 (E_RNA) where: Base-Base interactions energy: -930.660 where: short stacking energy: -351.416 Base-Backbone interact. energy: -0.688 local terms energy: -343.363639 where: bonds (distance) C4'-P energy: -70.735 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -92.219 Dist. restrs. and SS energy: 18.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1246.414023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.414023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.226111 (E_RNA) where: Base-Base interactions energy: -908.725 where: short stacking energy: -364.288 Base-Backbone interact. energy: -0.419 local terms energy: -357.082675 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -79.837 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -94.960 Dist. restrs. and SS energy: 19.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1180.561335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.561335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.516635 (E_RNA) where: Base-Base interactions energy: -878.620 where: short stacking energy: -354.951 Base-Backbone interact. energy: 1.263 local terms energy: -315.159492 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -94.459 Dist. restrs. and SS energy: 11.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1595.783772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.783772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.253380 (E_RNA) where: Base-Base interactions energy: -1152.860 where: short stacking energy: -443.404 Base-Backbone interact. energy: 0.205 local terms energy: -445.597853 where: bonds (distance) C4'-P energy: -83.245 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -91.067 flat angles P-C4'-P energy: -66.077 tors. eta vs tors. theta energy: -120.592 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1595.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.262878 (E_RNA) where: Base-Base interactions energy: -1148.878 where: short stacking energy: -474.579 Base-Backbone interact. energy: 5.579 local terms energy: -457.963715 where: bonds (distance) C4'-P energy: -86.462 bonds (distance) P-C4' energy: -78.694 flat angles C4'-P-C4' energy: -95.419 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -134.429 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1545.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.719430 (E_RNA) where: Base-Base interactions energy: -1108.347 where: short stacking energy: -451.348 Base-Backbone interact. energy: -1.755 local terms energy: -448.617359 where: bonds (distance) C4'-P energy: -74.553 bonds (distance) P-C4' energy: -87.655 flat angles C4'-P-C4' energy: -97.833 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -126.542 Dist. restrs. and SS energy: 13.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1492.990255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.990255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.477316 (E_RNA) where: Base-Base interactions energy: -1078.948 where: short stacking energy: -435.006 Base-Backbone interact. energy: 2.375 local terms energy: -429.904450 where: bonds (distance) C4'-P energy: -72.788 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -96.341 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -123.885 Dist. restrs. and SS energy: 13.487 (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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1493.039209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.039209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.610458 (E_RNA) where: Base-Base interactions energy: -1088.766 where: short stacking energy: -438.840 Base-Backbone interact. energy: -0.049 local terms energy: -412.795134 where: bonds (distance) C4'-P energy: -75.503 bonds (distance) P-C4' energy: -75.194 flat angles C4'-P-C4' energy: -82.115 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -120.868 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1407.829612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.829612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.254057 (E_RNA) where: Base-Base interactions energy: -1008.982 where: short stacking energy: -425.103 Base-Backbone interact. energy: -3.714 local terms energy: -409.557180 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -94.217 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -118.550 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1301.187028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.187028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.096496 (E_RNA) where: Base-Base interactions energy: -912.965 where: short stacking energy: -384.309 Base-Backbone interact. energy: 0.542 local terms energy: -414.673357 where: bonds (distance) C4'-P energy: -81.692 bonds (distance) P-C4' energy: -80.256 flat angles C4'-P-C4' energy: -90.739 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -106.294 Dist. restrs. and SS energy: 25.909 (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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1297.593110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.593110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.717401 (E_RNA) where: Base-Base interactions energy: -942.403 where: short stacking energy: -398.034 Base-Backbone interact. energy: -2.214 local terms energy: -379.100642 where: bonds (distance) C4'-P energy: -74.648 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -107.050 Dist. restrs. and SS energy: 26.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1252.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.392491 (E_RNA) where: Base-Base interactions energy: -906.976 where: short stacking energy: -348.876 Base-Backbone interact. energy: -2.220 local terms energy: -368.197144 where: bonds (distance) C4'-P energy: -59.861 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -85.078 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -105.046 Dist. restrs. and SS energy: 24.563 (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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1198.658305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.658305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.365871 (E_RNA) where: Base-Base interactions energy: -874.947 where: short stacking energy: -334.527 Base-Backbone interact. energy: -2.121 local terms energy: -336.297876 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -75.527 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1612.621734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.621734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.054723 (E_RNA) where: Base-Base interactions energy: -1170.284 where: short stacking energy: -462.882 Base-Backbone interact. energy: -0.135 local terms energy: -445.635908 where: bonds (distance) C4'-P energy: -80.892 bonds (distance) P-C4' energy: -86.409 flat angles C4'-P-C4' energy: -95.174 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -126.048 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1581.859505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.859505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.714856 (E_RNA) where: Base-Base interactions energy: -1146.349 where: short stacking energy: -461.111 Base-Backbone interact. energy: 0.129 local terms energy: -440.494865 where: bonds (distance) C4'-P energy: -71.726 bonds (distance) P-C4' energy: -69.526 flat angles C4'-P-C4' energy: -91.769 flat angles P-C4'-P energy: -74.284 tors. eta vs tors. theta energy: -133.190 Dist. restrs. and SS energy: 4.855 (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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1543.412308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.412308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.980076 (E_RNA) where: Base-Base interactions energy: -1107.119 where: short stacking energy: -442.458 Base-Backbone interact. energy: -0.657 local terms energy: -450.204308 where: bonds (distance) C4'-P energy: -88.063 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -103.281 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -126.270 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1496.808794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.808794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.685821 (E_RNA) where: Base-Base interactions energy: -1065.775 where: short stacking energy: -425.101 Base-Backbone interact. energy: -0.556 local terms energy: -445.355236 where: bonds (distance) C4'-P energy: -79.622 bonds (distance) P-C4' energy: -79.619 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -68.190 tors. eta vs tors. theta energy: -120.338 Dist. restrs. and SS energy: 14.877 (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: 211 Temperature: 1.100000 Total energy: -1423.459306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.459306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.210928 (E_RNA) where: Base-Base interactions energy: -1041.401 where: short stacking energy: -427.961 Base-Backbone interact. energy: 2.825 local terms energy: -403.634542 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -81.297 flat angles P-C4'-P energy: -67.962 tors. eta vs tors. theta energy: -110.571 Dist. restrs. and SS energy: 18.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1404.810415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.810415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.948261 (E_RNA) where: Base-Base interactions energy: -1025.851 where: short stacking energy: -397.336 Base-Backbone interact. energy: 3.039 local terms energy: -398.136845 where: bonds (distance) C4'-P energy: -76.248 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -115.771 Dist. restrs. and SS energy: 16.138 (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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1286.624270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.624270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.832611 (E_RNA) where: Base-Base interactions energy: -934.697 where: short stacking energy: -367.623 Base-Backbone interact. energy: 0.610 local terms energy: -362.745622 where: bonds (distance) C4'-P energy: -79.503 bonds (distance) P-C4' energy: -74.376 flat angles C4'-P-C4' energy: -75.493 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -94.266 Dist. restrs. and SS energy: 10.208 (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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1281.734136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.734136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.357206 (E_RNA) where: Base-Base interactions energy: -930.057 where: short stacking energy: -371.622 Base-Backbone interact. energy: -1.524 local terms energy: -362.776403 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -86.234 flat angles P-C4'-P energy: -61.455 tors. eta vs tors. theta energy: -86.295 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1267.739559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.739559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.225778 (E_RNA) where: Base-Base interactions energy: -938.721 where: short stacking energy: -369.201 Base-Backbone interact. energy: 1.552 local terms energy: -353.056426 where: bonds (distance) C4'-P energy: -70.027 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -92.968 Dist. restrs. and SS energy: 22.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1204.344676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.344676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.104799 (E_RNA) where: Base-Base interactions energy: -901.368 where: short stacking energy: -358.976 Base-Backbone interact. energy: -0.645 local terms energy: -326.092300 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -85.852 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 23.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1633.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.992359 (E_RNA) where: Base-Base interactions energy: -1188.370 where: short stacking energy: -470.456 Base-Backbone interact. energy: 1.621 local terms energy: -452.242984 where: bonds (distance) C4'-P energy: -73.752 bonds (distance) P-C4' energy: -80.689 flat angles C4'-P-C4' energy: -89.595 flat angles P-C4'-P energy: -73.511 tors. eta vs tors. theta energy: -134.697 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1569.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.796534 (E_RNA) where: Base-Base interactions energy: -1134.167 where: short stacking energy: -458.784 Base-Backbone interact. energy: -1.780 local terms energy: -438.849416 where: bonds (distance) C4'-P energy: -77.246 bonds (distance) P-C4' energy: -89.329 flat angles C4'-P-C4' energy: -93.780 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -123.145 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1538.841959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.841959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.768576 (E_RNA) where: Base-Base interactions energy: -1102.015 where: short stacking energy: -447.438 Base-Backbone interact. energy: -2.100 local terms energy: -449.653619 where: bonds (distance) C4'-P energy: -69.485 bonds (distance) P-C4' energy: -88.200 flat angles C4'-P-C4' energy: -100.947 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -124.135 Dist. restrs. and SS energy: 14.927 (S_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: -1498.050885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.050885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.795998 (E_RNA) where: Base-Base interactions energy: -1072.381 where: short stacking energy: -435.766 Base-Backbone interact. energy: -2.721 local terms energy: -431.694076 where: bonds (distance) C4'-P energy: -82.968 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -87.516 flat angles P-C4'-P energy: -63.845 tors. eta vs tors. theta energy: -121.569 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1455.141473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.141473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.702412 (E_RNA) where: Base-Base interactions energy: -1080.218 where: short stacking energy: -416.768 Base-Backbone interact. energy: 0.782 local terms energy: -392.266193 where: bonds (distance) C4'-P energy: -77.431 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -87.343 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -113.262 Dist. restrs. and SS energy: 16.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1395.676833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.676833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.395351 (E_RNA) where: Base-Base interactions energy: -1028.130 where: short stacking energy: -410.862 Base-Backbone interact. energy: -4.277 local terms energy: -375.988568 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -78.324 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -115.570 Dist. restrs. and SS energy: 12.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1325.179877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.179877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.528901 (E_RNA) where: Base-Base interactions energy: -954.258 where: short stacking energy: -374.444 Base-Backbone interact. energy: -0.845 local terms energy: -389.426293 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -83.832 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -95.186 Dist. restrs. and SS energy: 19.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1278.157340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.157340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.624761 (E_RNA) where: Base-Base interactions energy: -917.225 where: short stacking energy: -378.563 Base-Backbone interact. energy: -2.173 local terms energy: -379.226822 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -85.447 flat angles C4'-P-C4' energy: -86.637 flat angles P-C4'-P energy: -51.823 tors. eta vs tors. theta energy: -104.509 Dist. restrs. and SS energy: 20.467 (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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1273.372230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.372230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.944124 (E_RNA) where: Base-Base interactions energy: -935.205 where: short stacking energy: -362.060 Base-Backbone interact. energy: 1.626 local terms energy: -358.365697 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 18.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1219.476189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.476189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.820276 (E_RNA) where: Base-Base interactions energy: -881.288 where: short stacking energy: -352.937 Base-Backbone interact. energy: 3.195 local terms energy: -361.727194 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -67.842 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -97.167 Dist. restrs. and SS energy: 20.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1636.941020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.941020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.673954 (E_RNA) where: Base-Base interactions energy: -1177.212 where: short stacking energy: -480.327 Base-Backbone interact. energy: -1.934 local terms energy: -464.528107 where: bonds (distance) C4'-P energy: -83.930 bonds (distance) P-C4' energy: -82.176 flat angles C4'-P-C4' energy: -100.654 flat angles P-C4'-P energy: -64.974 tors. eta vs tors. theta energy: -132.794 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1578.889930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.889930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.135605 (E_RNA) where: Base-Base interactions energy: -1116.737 where: short stacking energy: -445.360 Base-Backbone interact. energy: -0.611 local terms energy: -466.787759 where: bonds (distance) C4'-P energy: -87.797 bonds (distance) P-C4' energy: -79.583 flat angles C4'-P-C4' energy: -99.433 flat angles P-C4'-P energy: -67.251 tors. eta vs tors. theta energy: -132.724 Dist. restrs. and SS energy: 5.246 (S_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: 213 Temperature: 1.000000 Total energy: -1539.965844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.965844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.977474 (E_RNA) where: Base-Base interactions energy: -1116.302 where: short stacking energy: -431.214 Base-Backbone interact. energy: 0.177 local terms energy: -438.852413 where: bonds (distance) C4'-P energy: -82.192 bonds (distance) P-C4' energy: -81.392 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -124.292 Dist. restrs. and SS energy: 15.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1494.564549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.564549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.102546 (E_RNA) where: Base-Base interactions energy: -1066.459 where: short stacking energy: -448.305 Base-Backbone interact. energy: -0.327 local terms energy: -439.317166 where: bonds (distance) C4'-P energy: -76.623 bonds (distance) P-C4' energy: -78.435 flat angles C4'-P-C4' energy: -89.468 flat angles P-C4'-P energy: -65.217 tors. eta vs tors. theta energy: -129.574 Dist. restrs. and SS energy: 11.538 (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: 213 Temperature: 1.100000 Total energy: -1438.853119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.853119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.017555 (E_RNA) where: Base-Base interactions energy: -1048.488 where: short stacking energy: -415.094 Base-Backbone interact. energy: 0.307 local terms energy: -404.835904 where: bonds (distance) C4'-P energy: -79.508 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -92.347 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -110.913 Dist. restrs. and SS energy: 14.164 (S_DIST_RNA) chem. 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: -1421.730323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.730323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.220779 (E_RNA) where: Base-Base interactions energy: -1065.535 where: short stacking energy: -406.846 Base-Backbone interact. energy: -2.293 local terms energy: -371.393474 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -56.456 tors. eta vs tors. theta energy: -111.995 Dist. restrs. and SS energy: 17.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1323.700886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.700886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.945721 (E_RNA) where: Base-Base interactions energy: -946.947 where: short stacking energy: -376.503 Base-Backbone interact. energy: 1.765 local terms energy: -399.764497 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -74.253 flat angles C4'-P-C4' energy: -83.423 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -100.115 Dist. restrs. and SS energy: 21.245 (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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1276.755314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.755314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.748951 (E_RNA) where: Base-Base interactions energy: -925.944 where: short stacking energy: -381.400 Base-Backbone interact. energy: -0.784 local terms energy: -372.021734 where: bonds (distance) C4'-P energy: -71.110 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -90.553 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -100.214 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1327.472092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.472092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.927914 (E_RNA) where: Base-Base interactions energy: -977.121 where: short stacking energy: -390.154 Base-Backbone interact. energy: -0.654 local terms energy: -365.152594 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -88.535 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -107.156 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1206.680939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.727903 (E_RNA) where: Base-Base interactions energy: -852.637 where: short stacking energy: -330.480 Base-Backbone interact. energy: 3.794 local terms energy: -374.885431 where: bonds (distance) C4'-P energy: -72.433 bonds (distance) P-C4' energy: -69.514 flat angles C4'-P-C4' energy: -69.838 flat angles P-C4'-P energy: -60.129 tors. eta vs tors. theta energy: -102.972 Dist. restrs. and SS energy: 17.047 (S_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: -1607.701488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.701488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.394140 (E_RNA) where: Base-Base interactions energy: -1140.428 where: short stacking energy: -478.208 Base-Backbone interact. energy: -2.093 local terms energy: -469.872703 where: bonds (distance) C4'-P energy: -90.016 bonds (distance) P-C4' energy: -82.793 flat angles C4'-P-C4' energy: -96.788 flat angles P-C4'-P energy: -67.700 tors. eta vs tors. theta energy: -132.575 Dist. restrs. and SS energy: 4.693 (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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1596.253994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.253994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.690821 (E_RNA) where: Base-Base interactions energy: -1163.130 where: short stacking energy: -473.586 Base-Backbone interact. energy: 3.889 local terms energy: -445.449270 where: bonds (distance) C4'-P energy: -81.042 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -95.199 flat angles P-C4'-P energy: -63.897 tors. eta vs tors. theta energy: -126.686 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1574.890565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.890565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.663848 (E_RNA) where: Base-Base interactions energy: -1141.625 where: short stacking energy: -450.027 Base-Backbone interact. energy: -2.188 local terms energy: -439.850105 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -88.215 flat angles C4'-P-C4' energy: -92.883 flat angles P-C4'-P energy: -71.916 tors. eta vs tors. theta energy: -120.122 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1509.152767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.152767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.358992 (E_RNA) where: Base-Base interactions energy: -1079.840 where: short stacking energy: -446.148 Base-Backbone interact. energy: -1.218 local terms energy: -440.300910 where: bonds (distance) C4'-P energy: -76.468 bonds (distance) P-C4' energy: -84.690 flat angles C4'-P-C4' energy: -94.427 flat angles P-C4'-P energy: -61.547 tors. eta vs tors. theta energy: -123.170 Dist. restrs. and SS energy: 12.206 (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: 214 Temperature: 1.100000 Total energy: -1465.775519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.775519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.446520 (E_RNA) where: Base-Base interactions energy: -1066.484 where: short stacking energy: -419.831 Base-Backbone interact. energy: 1.172 local terms energy: -416.134041 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -87.956 flat angles P-C4'-P energy: -64.591 tors. eta vs tors. theta energy: -113.193 Dist. restrs. and SS energy: 15.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1402.600578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.600578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.028370 (E_RNA) where: Base-Base interactions energy: -1034.675 where: short stacking energy: -386.053 Base-Backbone interact. energy: 2.600 local terms energy: -384.953702 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -75.888 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -54.113 tors. eta vs tors. theta energy: -104.467 Dist. restrs. and SS energy: 14.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1310.930583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.930583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.203201 (E_RNA) where: Base-Base interactions energy: -946.991 where: short stacking energy: -399.664 Base-Backbone interact. energy: 4.469 local terms energy: -394.681146 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -83.322 flat angles C4'-P-C4' energy: -82.241 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -110.902 Dist. restrs. and SS energy: 26.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1274.305100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.305100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.746879 (E_RNA) where: Base-Base interactions energy: -913.159 where: short stacking energy: -367.118 Base-Backbone interact. energy: -0.898 local terms energy: -387.690721 where: bonds (distance) C4'-P energy: -81.819 bonds (distance) P-C4' energy: -68.904 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -62.201 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 27.442 (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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1313.032256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.032256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.251674 (E_RNA) where: Base-Base interactions energy: -973.848 where: short stacking energy: -377.353 Base-Backbone interact. energy: -0.172 local terms energy: -348.231406 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -72.482 flat angles C4'-P-C4' energy: -88.873 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -102.774 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1220.941679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.941679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.903343 (E_RNA) where: Base-Base interactions energy: -869.451 where: short stacking energy: -340.305 Base-Backbone interact. energy: 3.146 local terms energy: -371.597943 where: bonds (distance) C4'-P energy: -71.707 bonds (distance) P-C4' energy: -78.034 flat angles C4'-P-C4' energy: -84.921 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1618.280279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.280279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.444266 (E_RNA) where: Base-Base interactions energy: -1169.711 where: short stacking energy: -471.242 Base-Backbone interact. energy: 1.476 local terms energy: -455.208929 where: bonds (distance) C4'-P energy: -84.436 bonds (distance) P-C4' energy: -76.477 flat angles C4'-P-C4' energy: -93.033 flat angles P-C4'-P energy: -69.000 tors. eta vs tors. theta energy: -132.262 Dist. restrs. and SS energy: 5.164 (S_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: 215 Temperature: 0.950000 Total energy: -1579.584676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.584676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.552333 (E_RNA) where: Base-Base interactions energy: -1137.895 where: short stacking energy: -438.531 Base-Backbone interact. energy: -2.814 local terms energy: -443.844029 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -85.169 flat angles C4'-P-C4' energy: -89.775 flat angles P-C4'-P energy: -69.075 tors. eta vs tors. theta energy: -121.804 Dist. restrs. and SS energy: 4.968 (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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1561.143700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.143700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.222800 (E_RNA) where: Base-Base interactions energy: -1109.532 where: short stacking energy: -438.466 Base-Backbone interact. energy: 1.410 local terms energy: -461.100197 where: bonds (distance) C4'-P energy: -91.743 bonds (distance) P-C4' energy: -83.809 flat angles C4'-P-C4' energy: -96.107 flat angles P-C4'-P energy: -61.204 tors. eta vs tors. theta energy: -128.238 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1474.786194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.786194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.645193 (E_RNA) where: Base-Base interactions energy: -1074.202 where: short stacking energy: -419.513 Base-Backbone interact. energy: -1.013 local terms energy: -415.430528 where: bonds (distance) C4'-P energy: -80.843 bonds (distance) P-C4' energy: -75.984 flat angles C4'-P-C4' energy: -89.580 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -114.092 Dist. restrs. and SS energy: 15.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1482.469711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.469711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.706292 (E_RNA) where: Base-Base interactions energy: -1070.577 where: short stacking energy: -436.765 Base-Backbone interact. energy: -2.135 local terms energy: -414.994037 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -72.620 flat angles C4'-P-C4' energy: -92.470 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -126.076 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1434.933715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.933715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.107780 (E_RNA) where: Base-Base interactions energy: -1079.557 where: short stacking energy: -435.541 Base-Backbone interact. energy: -2.104 local terms energy: -366.446337 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -83.207 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -110.233 Dist. restrs. and SS energy: 13.174 (S_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: 215 Temperature: 1.200000 Total energy: -1317.232352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.232352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.642969 (E_RNA) where: Base-Base interactions energy: -949.465 where: short stacking energy: -382.917 Base-Backbone interact. energy: -1.450 local terms energy: -389.728094 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -81.497 flat angles C4'-P-C4' energy: -79.364 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -107.364 Dist. restrs. and SS energy: 23.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1376.837448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.837448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.293262 (E_RNA) where: Base-Base interactions energy: -1016.129 where: short stacking energy: -407.496 Base-Backbone interact. energy: -2.367 local terms energy: -362.797053 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -74.709 flat angles C4'-P-C4' energy: -71.112 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -109.159 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1255.736444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.736444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.576448 (E_RNA) where: Base-Base interactions energy: -910.312 where: short stacking energy: -361.347 Base-Backbone interact. energy: 7.264 local terms energy: -370.529360 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -104.420 Dist. restrs. and SS energy: 17.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1214.466545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.466545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.094064 (E_RNA) where: Base-Base interactions energy: -870.320 where: short stacking energy: -341.079 Base-Backbone interact. energy: -0.630 local terms energy: -361.144660 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -84.205 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -84.017 Dist. restrs. and SS energy: 17.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1650.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.573199 (E_RNA) where: Base-Base interactions energy: -1176.902 where: short stacking energy: -475.251 Base-Backbone interact. energy: 2.085 local terms energy: -480.756869 where: bonds (distance) C4'-P energy: -86.987 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -103.483 flat angles P-C4'-P energy: -66.790 tors. eta vs tors. theta energy: -130.795 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1598.168306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.168306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.711945 (E_RNA) where: Base-Base interactions energy: -1145.362 where: short stacking energy: -440.287 Base-Backbone interact. energy: -1.248 local terms energy: -455.101783 where: bonds (distance) C4'-P energy: -87.216 bonds (distance) P-C4' energy: -78.089 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -60.583 tors. eta vs tors. theta energy: -132.586 Dist. restrs. and SS energy: 3.544 (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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1500.246698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.246698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.173253 (E_RNA) where: Base-Base interactions energy: -1084.733 where: short stacking energy: -426.449 Base-Backbone interact. energy: 5.170 local terms energy: -434.610522 where: bonds (distance) C4'-P energy: -89.528 bonds (distance) P-C4' energy: -73.425 flat angles C4'-P-C4' energy: -91.347 flat angles P-C4'-P energy: -57.947 tors. eta vs tors. theta energy: -122.363 Dist. restrs. and SS energy: 13.927 (S_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: 216 Temperature: 1.050000 Total energy: -1544.440503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.440503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.318638 (E_RNA) where: Base-Base interactions energy: -1106.388 where: short stacking energy: -449.804 Base-Backbone interact. energy: -2.933 local terms energy: -444.996983 where: bonds (distance) C4'-P energy: -83.529 bonds (distance) P-C4' energy: -88.641 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -126.248 Dist. restrs. and SS energy: 9.878 (S_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: 216 Temperature: 1.100000 Total energy: -1479.941857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.941857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.865689 (E_RNA) where: Base-Base interactions energy: -1060.158 where: short stacking energy: -422.700 Base-Backbone interact. energy: -1.507 local terms energy: -425.200981 where: bonds (distance) C4'-P energy: -80.581 bonds (distance) P-C4' energy: -85.036 flat angles C4'-P-C4' energy: -88.687 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -121.017 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1443.988801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.988801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.549003 (E_RNA) where: Base-Base interactions energy: -1040.401 where: short stacking energy: -414.215 Base-Backbone interact. energy: 0.537 local terms energy: -421.685213 where: bonds (distance) C4'-P energy: -73.006 bonds (distance) P-C4' energy: -81.811 flat angles C4'-P-C4' energy: -92.567 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -120.090 Dist. restrs. and SS energy: 17.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1381.751683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.751683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.676900 (E_RNA) where: Base-Base interactions energy: -1013.173 where: short stacking energy: -416.692 Base-Backbone interact. energy: 5.534 local terms energy: -383.038120 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -87.687 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -118.310 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: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1281.550564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.550564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.789528 (E_RNA) where: Base-Base interactions energy: -913.331 where: short stacking energy: -375.160 Base-Backbone interact. energy: -1.571 local terms energy: -385.886790 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -74.899 flat angles C4'-P-C4' energy: -88.799 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -109.437 Dist. restrs. and SS energy: 19.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1238.675745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.675745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.444418 (E_RNA) where: Base-Base interactions energy: -909.411 where: short stacking energy: -368.826 Base-Backbone interact. energy: -2.644 local terms energy: -344.389997 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: 17.769 (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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1217.923466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.923466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.990788 (E_RNA) where: Base-Base interactions energy: -912.890 where: short stacking energy: -372.319 Base-Backbone interact. energy: 0.694 local terms energy: -336.794298 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -79.555 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -96.018 Dist. restrs. and SS energy: 31.067 (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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1612.780600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.780600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.926658 (E_RNA) where: Base-Base interactions energy: -1189.700 where: short stacking energy: -475.490 Base-Backbone interact. energy: 1.315 local terms energy: -431.541255 where: bonds (distance) C4'-P energy: -83.439 bonds (distance) P-C4' energy: -74.009 flat angles C4'-P-C4' energy: -92.323 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -128.454 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1597.328633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.328633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.804990 (E_RNA) where: Base-Base interactions energy: -1166.525 where: short stacking energy: -464.354 Base-Backbone interact. energy: -1.743 local terms energy: -433.537664 where: bonds (distance) C4'-P energy: -80.475 bonds (distance) P-C4' energy: -79.051 flat angles C4'-P-C4' energy: -89.458 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -128.285 Dist. restrs. and SS energy: 4.476 (S_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: 217 Temperature: 1.000000 Total energy: -1496.562650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.562650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.114423 (E_RNA) where: Base-Base interactions energy: -1090.116 where: short stacking energy: -423.270 Base-Backbone interact. energy: -0.857 local terms energy: -417.141344 where: bonds (distance) C4'-P energy: -82.665 bonds (distance) P-C4' energy: -76.850 flat angles C4'-P-C4' energy: -90.187 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -116.675 Dist. restrs. and SS energy: 11.552 (S_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: 217 Temperature: 1.050000 Total energy: -1525.091204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.091204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.714304 (E_RNA) where: Base-Base interactions energy: -1093.869 where: short stacking energy: -439.359 Base-Backbone interact. energy: -1.467 local terms energy: -438.378833 where: bonds (distance) C4'-P energy: -86.839 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -87.848 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -127.703 Dist. restrs. and SS energy: 8.623 (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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1464.363984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.363984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.201012 (E_RNA) where: Base-Base interactions energy: -1063.628 where: short stacking energy: -424.034 Base-Backbone interact. energy: -3.065 local terms energy: -411.507338 where: bonds (distance) C4'-P energy: -83.805 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -116.748 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1421.793533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.793533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.529878 (E_RNA) where: Base-Base interactions energy: -1049.462 where: short stacking energy: -407.914 Base-Backbone interact. energy: 6.283 local terms energy: -392.350896 where: bonds (distance) C4'-P energy: -60.890 bonds (distance) P-C4' energy: -74.746 flat angles C4'-P-C4' energy: -79.622 flat angles P-C4'-P energy: -62.844 tors. eta vs tors. theta energy: -114.249 Dist. restrs. and SS energy: 13.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1391.819258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.819258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.871189 (E_RNA) where: Base-Base interactions energy: -1004.364 where: short stacking energy: -404.936 Base-Backbone interact. energy: -1.482 local terms energy: -397.025493 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -88.944 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -112.909 Dist. restrs. and SS energy: 11.052 (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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1287.202397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.202397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.331770 (E_RNA) where: Base-Base interactions energy: -923.556 where: short stacking energy: -347.374 Base-Backbone interact. energy: 2.806 local terms energy: -381.581696 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -66.221 tors. eta vs tors. theta energy: -91.312 Dist. restrs. and SS energy: 15.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1242.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.702679 (E_RNA) where: Base-Base interactions energy: -905.934 where: short stacking energy: -372.656 Base-Backbone interact. energy: -1.098 local terms energy: -363.670472 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -83.174 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -96.961 Dist. restrs. and SS energy: 27.823 (S_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: 217 Temperature: 1.350000 Total energy: -1200.126325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.126325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.216480 (E_RNA) where: Base-Base interactions energy: -856.524 where: short stacking energy: -338.688 Base-Backbone interact. energy: -3.979 local terms energy: -362.713423 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -84.459 flat angles C4'-P-C4' energy: -76.679 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: 23.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1619.260770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.523166 (E_RNA) where: Base-Base interactions energy: -1160.773 where: short stacking energy: -465.184 Base-Backbone interact. energy: -1.382 local terms energy: -461.368303 where: bonds (distance) C4'-P energy: -83.058 bonds (distance) P-C4' energy: -85.999 flat angles C4'-P-C4' energy: -100.400 flat angles P-C4'-P energy: -66.801 tors. eta vs tors. theta energy: -125.111 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1603.194443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.194443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.506758 (E_RNA) where: Base-Base interactions energy: -1141.877 where: short stacking energy: -454.990 Base-Backbone interact. energy: -1.157 local terms energy: -464.473192 where: bonds (distance) C4'-P energy: -84.887 bonds (distance) P-C4' energy: -91.589 flat angles C4'-P-C4' energy: -95.607 flat angles P-C4'-P energy: -61.567 tors. eta vs tors. theta energy: -130.824 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1543.184703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.184703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.176168 (E_RNA) where: Base-Base interactions energy: -1091.607 where: short stacking energy: -447.564 Base-Backbone interact. energy: -1.452 local terms energy: -460.117255 where: bonds (distance) C4'-P energy: -80.536 bonds (distance) P-C4' energy: -92.324 flat angles C4'-P-C4' energy: -96.328 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -130.049 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1449.002341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.002341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.925552 (E_RNA) where: Base-Base interactions energy: -1052.180 where: short stacking energy: -420.225 Base-Backbone interact. energy: -2.253 local terms energy: -411.493100 where: bonds (distance) C4'-P energy: -79.652 bonds (distance) P-C4' energy: -76.024 flat angles C4'-P-C4' energy: -89.712 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -116.154 Dist. restrs. and SS energy: 16.923 (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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1460.133803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.133803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.804235 (E_RNA) where: Base-Base interactions energy: -1069.885 where: short stacking energy: -429.832 Base-Backbone interact. energy: 1.922 local terms energy: -405.841505 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -94.365 flat angles P-C4'-P energy: -62.487 tors. eta vs tors. theta energy: -111.412 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1429.343571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.343571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.043970 (E_RNA) where: Base-Base interactions energy: -1036.686 where: short stacking energy: -390.659 Base-Backbone interact. energy: 0.028 local terms energy: -406.385867 where: bonds (distance) C4'-P energy: -65.661 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -90.263 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -118.393 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1391.822110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.822110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.624155 (E_RNA) where: Base-Base interactions energy: -990.822 where: short stacking energy: -402.841 Base-Backbone interact. energy: -1.676 local terms energy: -408.126185 where: bonds (distance) C4'-P energy: -73.492 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -82.984 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -123.584 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1264.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.635961 (E_RNA) where: Base-Base interactions energy: -920.759 where: short stacking energy: -347.473 Base-Backbone interact. energy: -0.753 local terms energy: -357.124491 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -60.961 tors. eta vs tors. theta energy: -90.261 Dist. restrs. and SS energy: 13.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1271.221846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.221846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.276494 (E_RNA) where: Base-Base interactions energy: -932.343 where: short stacking energy: -380.842 Base-Backbone interact. energy: -1.433 local terms energy: -355.500358 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -72.227 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -56.147 tors. eta vs tors. theta energy: -101.859 Dist. restrs. and SS energy: 18.055 (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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1182.748984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.748984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.006137 (E_RNA) where: Base-Base interactions energy: -882.734 where: short stacking energy: -354.633 Base-Backbone interact. energy: 0.945 local terms energy: -317.217438 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -73.325 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: 16.257 (S_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: -1606.104426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.104426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.886119 (E_RNA) where: Base-Base interactions energy: -1151.468 where: short stacking energy: -466.708 Base-Backbone interact. energy: 1.117 local terms energy: -461.534395 where: bonds (distance) C4'-P energy: -80.629 bonds (distance) P-C4' energy: -76.052 flat angles C4'-P-C4' energy: -99.361 flat angles P-C4'-P energy: -75.013 tors. eta vs tors. theta energy: -130.480 Dist. restrs. and SS energy: 5.782 (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: 219 Temperature: 0.950000 Total energy: -1580.523583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.523583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.285883 (E_RNA) where: Base-Base interactions energy: -1141.826 where: short stacking energy: -443.654 Base-Backbone interact. energy: -2.733 local terms energy: -446.727212 where: bonds (distance) C4'-P energy: -85.503 bonds (distance) P-C4' energy: -73.447 flat angles C4'-P-C4' energy: -97.103 flat angles P-C4'-P energy: -65.590 tors. eta vs tors. theta energy: -125.084 Dist. restrs. and SS energy: 10.762 (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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1541.084047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.084047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.136005 (E_RNA) where: Base-Base interactions energy: -1119.392 where: short stacking energy: -451.477 Base-Backbone interact. energy: -1.152 local terms energy: -430.591408 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -104.345 flat angles P-C4'-P energy: -58.409 tors. eta vs tors. theta energy: -123.590 Dist. restrs. and SS energy: 10.052 (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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1470.957286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.957286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.282748 (E_RNA) where: Base-Base interactions energy: -1081.823 where: short stacking energy: -409.093 Base-Backbone interact. energy: -0.877 local terms energy: -398.582499 where: bonds (distance) C4'-P energy: -71.149 bonds (distance) P-C4' energy: -77.742 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -119.927 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1427.191596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.191596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.277083 (E_RNA) where: Base-Base interactions energy: -1019.484 where: short stacking energy: -399.312 Base-Backbone interact. energy: 0.788 local terms energy: -421.580547 where: bonds (distance) C4'-P energy: -74.972 bonds (distance) P-C4' energy: -83.957 flat angles C4'-P-C4' energy: -89.029 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -114.489 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1434.321905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.321905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.252595 (E_RNA) where: Base-Base interactions energy: -1030.325 where: short stacking energy: -421.380 Base-Backbone interact. energy: -1.968 local terms energy: -403.958865 where: bonds (distance) C4'-P energy: -76.690 bonds (distance) P-C4' energy: -67.233 flat angles C4'-P-C4' energy: -91.423 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -111.931 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1392.957053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.957053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.402037 (E_RNA) where: Base-Base interactions energy: -1038.745 where: short stacking energy: -400.644 Base-Backbone interact. energy: 2.549 local terms energy: -372.206372 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -78.054 flat angles C4'-P-C4' energy: -85.757 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -103.296 Dist. restrs. and SS energy: 15.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1305.675277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.675277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.375556 (E_RNA) where: Base-Base interactions energy: -937.918 where: short stacking energy: -373.684 Base-Backbone interact. energy: -1.975 local terms energy: -378.481681 where: bonds (distance) C4'-P energy: -69.457 bonds (distance) P-C4' energy: -80.020 flat angles C4'-P-C4' energy: -81.091 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -99.392 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1233.475145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.475145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.195869 (E_RNA) where: Base-Base interactions energy: -887.324 where: short stacking energy: -371.023 Base-Backbone interact. energy: -2.975 local terms energy: -365.896739 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -103.145 Dist. restrs. and SS energy: 22.721 (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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1201.226480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.226480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.151446 (E_RNA) where: Base-Base interactions energy: -882.484 where: short stacking energy: -360.613 Base-Backbone interact. energy: -0.192 local terms energy: -341.475418 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -86.912 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: 22.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1614.703814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.703814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.426082 (E_RNA) where: Base-Base interactions energy: -1154.215 where: short stacking energy: -467.816 Base-Backbone interact. energy: -1.365 local terms energy: -464.846816 where: bonds (distance) C4'-P energy: -76.286 bonds (distance) P-C4' energy: -96.762 flat angles C4'-P-C4' energy: -103.866 flat angles P-C4'-P energy: -72.773 tors. eta vs tors. theta energy: -115.160 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1587.518950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.518950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.831226 (E_RNA) where: Base-Base interactions energy: -1136.930 where: short stacking energy: -466.633 Base-Backbone interact. energy: -0.623 local terms energy: -461.278127 where: bonds (distance) C4'-P energy: -78.632 bonds (distance) P-C4' energy: -92.044 flat angles C4'-P-C4' energy: -99.894 flat angles P-C4'-P energy: -63.059 tors. eta vs tors. theta energy: -127.650 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1542.894814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.894814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.410534 (E_RNA) where: Base-Base interactions energy: -1130.400 where: short stacking energy: -443.593 Base-Backbone interact. energy: -2.775 local terms energy: -417.234985 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -102.253 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -126.763 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1464.831861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.831861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.472708 (E_RNA) where: Base-Base interactions energy: -1058.284 where: short stacking energy: -415.264 Base-Backbone interact. energy: -1.051 local terms energy: -420.137279 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -85.271 flat angles C4'-P-C4' energy: -96.878 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -118.192 Dist. restrs. and SS energy: 14.641 (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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1463.357065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.357065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.929407 (E_RNA) where: Base-Base interactions energy: -1065.245 where: short stacking energy: -412.568 Base-Backbone interact. energy: -1.340 local terms energy: -402.344487 where: bonds (distance) C4'-P energy: -75.402 bonds (distance) P-C4' energy: -72.601 flat angles C4'-P-C4' energy: -91.150 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -111.371 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1414.926938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.926938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.618725 (E_RNA) where: Base-Base interactions energy: -1042.345 where: short stacking energy: -411.264 Base-Backbone interact. energy: -3.237 local terms energy: -383.036407 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -86.412 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -56.172 tors. eta vs tors. theta energy: -103.262 Dist. restrs. and SS energy: 13.692 (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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1318.347377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.347377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.919159 (E_RNA) where: Base-Base interactions energy: -959.765 where: short stacking energy: -390.263 Base-Backbone interact. energy: 1.924 local terms energy: -385.078199 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -82.118 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -102.691 Dist. restrs. and SS energy: 24.572 (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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1341.067734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.067734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.323160 (E_RNA) where: Base-Base interactions energy: -978.892 where: short stacking energy: -402.566 Base-Backbone interact. energy: 6.023 local terms energy: -382.454502 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -95.338 flat angles P-C4'-P energy: -61.917 tors. eta vs tors. theta energy: -112.491 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1200.576148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.576148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.351703 (E_RNA) where: Base-Base interactions energy: -894.662 where: short stacking energy: -369.693 Base-Backbone interact. energy: 2.804 local terms energy: -336.493700 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -89.933 Dist. restrs. and SS energy: 27.776 (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: 220 Temperature: 1.350000 Total energy: -1173.114984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.114984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.024286 (E_RNA) where: Base-Base interactions energy: -862.457 where: short stacking energy: -357.526 Base-Backbone interact. energy: 2.692 local terms energy: -346.259806 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -72.610 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -91.446 Dist. restrs. and SS energy: 32.909 (S_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: -1613.393490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.393490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.278208 (E_RNA) where: Base-Base interactions energy: -1170.330 where: short stacking energy: -460.589 Base-Backbone interact. energy: -0.038 local terms energy: -450.910360 where: bonds (distance) C4'-P energy: -80.005 bonds (distance) P-C4' energy: -86.356 flat angles C4'-P-C4' energy: -97.471 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -126.935 Dist. restrs. and SS energy: 7.885 (S_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: 221 Temperature: 0.950000 Total energy: -1584.398146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.398146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.663642 (E_RNA) where: Base-Base interactions energy: -1135.615 where: short stacking energy: -465.593 Base-Backbone interact. energy: -0.600 local terms energy: -462.448382 where: bonds (distance) C4'-P energy: -76.060 bonds (distance) P-C4' energy: -85.784 flat angles C4'-P-C4' energy: -96.515 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -132.764 Dist. restrs. and SS energy: 14.265 (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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1545.620117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.620117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.636493 (E_RNA) where: Base-Base interactions energy: -1115.164 where: short stacking energy: -440.366 Base-Backbone interact. energy: -1.557 local terms energy: -436.916256 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -94.171 flat angles P-C4'-P energy: -70.353 tors. eta vs tors. theta energy: -122.563 Dist. restrs. and SS energy: 8.016 (S_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: 221 Temperature: 1.050000 Total energy: -1488.412881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.412881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.783469 (E_RNA) where: Base-Base interactions energy: -1075.582 where: short stacking energy: -422.828 Base-Backbone interact. energy: -2.603 local terms energy: -413.599053 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -84.031 flat angles C4'-P-C4' energy: -91.443 flat angles P-C4'-P energy: -56.883 tors. eta vs tors. theta energy: -114.594 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1448.449892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.449892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.859950 (E_RNA) where: Base-Base interactions energy: -1046.194 where: short stacking energy: -400.029 Base-Backbone interact. energy: 0.509 local terms energy: -423.175722 where: bonds (distance) C4'-P energy: -77.166 bonds (distance) P-C4' energy: -86.838 flat angles C4'-P-C4' energy: -89.394 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -114.353 Dist. restrs. and SS energy: 20.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1430.555386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.555386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.339446 (E_RNA) where: Base-Base interactions energy: -1048.659 where: short stacking energy: -410.543 Base-Backbone interact. energy: 1.101 local terms energy: -394.781133 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -76.496 flat angles C4'-P-C4' energy: -85.644 flat angles P-C4'-P energy: -59.622 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1354.640224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.640224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.571108 (E_RNA) where: Base-Base interactions energy: -1010.270 where: short stacking energy: -388.929 Base-Backbone interact. energy: 1.258 local terms energy: -364.558755 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -84.425 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -110.210 Dist. restrs. and SS energy: 18.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1368.757008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.757008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.159828 (E_RNA) where: Base-Base interactions energy: -974.086 where: short stacking energy: -385.493 Base-Backbone interact. energy: -4.137 local terms energy: -402.936478 where: bonds (distance) C4'-P energy: -78.915 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -58.651 tors. eta vs tors. theta energy: -115.274 Dist. restrs. and SS energy: 12.403 (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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1270.003530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.003530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.457210 (E_RNA) where: Base-Base interactions energy: -947.193 where: short stacking energy: -375.504 Base-Backbone interact. energy: 2.764 local terms energy: -345.028049 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -66.593 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -59.579 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: 19.454 (S_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: 221 Temperature: 1.350000 Total energy: -1214.916674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.916674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.283159 (E_RNA) where: Base-Base interactions energy: -880.193 where: short stacking energy: -367.062 Base-Backbone interact. energy: 0.540 local terms energy: -356.629869 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -89.019 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -92.383 Dist. restrs. and SS energy: 21.366 (S_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: 222 Temperature: 0.900000 Total energy: -1624.078412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.078412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.462058 (E_RNA) where: Base-Base interactions energy: -1180.811 where: short stacking energy: -460.705 Base-Backbone interact. energy: -1.611 local terms energy: -446.039846 where: bonds (distance) C4'-P energy: -71.806 bonds (distance) P-C4' energy: -86.664 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -62.831 tors. eta vs tors. theta energy: -128.582 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1593.823571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.823571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.112405 (E_RNA) where: Base-Base interactions energy: -1148.661 where: short stacking energy: -450.974 Base-Backbone interact. energy: 3.531 local terms energy: -456.982804 where: bonds (distance) C4'-P energy: -78.689 bonds (distance) P-C4' energy: -78.461 flat angles C4'-P-C4' energy: -98.209 flat angles P-C4'-P energy: -69.885 tors. eta vs tors. theta energy: -131.738 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1536.286321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.286321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.976676 (E_RNA) where: Base-Base interactions energy: -1114.999 where: short stacking energy: -428.684 Base-Backbone interact. energy: -1.270 local terms energy: -424.708187 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -75.590 flat angles C4'-P-C4' energy: -87.088 flat angles P-C4'-P energy: -64.757 tors. eta vs tors. theta energy: -113.217 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1499.117048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.117048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.668136 (E_RNA) where: Base-Base interactions energy: -1099.670 where: short stacking energy: -452.243 Base-Backbone interact. energy: -2.257 local terms energy: -407.741360 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -62.841 tors. eta vs tors. theta energy: -122.599 Dist. restrs. and SS energy: 10.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1461.727699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.727699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.748908 (E_RNA) where: Base-Base interactions energy: -1074.950 where: short stacking energy: -436.541 Base-Backbone interact. energy: 1.225 local terms energy: -411.023981 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -72.333 flat angles C4'-P-C4' energy: -87.023 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -122.850 Dist. restrs. and SS energy: 23.021 (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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1426.694838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.694838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.405558 (E_RNA) where: Base-Base interactions energy: -1048.109 where: short stacking energy: -419.531 Base-Backbone interact. energy: 1.011 local terms energy: -389.307981 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -79.598 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -112.768 Dist. restrs. and SS energy: 9.711 (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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1412.998489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.998489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.056607 (E_RNA) where: Base-Base interactions energy: -1009.270 where: short stacking energy: -411.098 Base-Backbone interact. energy: -1.174 local terms energy: -417.612265 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -80.419 flat angles C4'-P-C4' energy: -87.332 flat angles P-C4'-P energy: -64.856 tors. eta vs tors. theta energy: -120.356 Dist. restrs. and SS energy: 15.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1327.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.174536 (E_RNA) where: Base-Base interactions energy: -964.637 where: short stacking energy: -389.915 Base-Backbone interact. energy: -3.254 local terms energy: -382.283922 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -89.938 flat angles P-C4'-P energy: -60.671 tors. eta vs tors. theta energy: -105.158 Dist. restrs. and SS energy: 22.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1235.546262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.546262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.704961 (E_RNA) where: Base-Base interactions energy: -919.234 where: short stacking energy: -361.173 Base-Backbone interact. energy: 4.047 local terms energy: -340.518365 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -94.266 Dist. restrs. and SS energy: 20.159 (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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1180.165911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.165911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.443646 (E_RNA) where: Base-Base interactions energy: -863.758 where: short stacking energy: -338.997 Base-Backbone interact. energy: 1.300 local terms energy: -337.986087 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: 20.278 (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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1638.777640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.777640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.956577 (E_RNA) where: Base-Base interactions energy: -1186.935 where: short stacking energy: -475.472 Base-Backbone interact. energy: -1.568 local terms energy: -453.453589 where: bonds (distance) C4'-P energy: -82.281 bonds (distance) P-C4' energy: -86.534 flat angles C4'-P-C4' energy: -87.278 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -133.164 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1567.671086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.671086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.425749 (E_RNA) where: Base-Base interactions energy: -1124.371 where: short stacking energy: -454.370 Base-Backbone interact. energy: -1.063 local terms energy: -444.991860 where: bonds (distance) C4'-P energy: -76.846 bonds (distance) P-C4' energy: -86.106 flat angles C4'-P-C4' energy: -94.128 flat angles P-C4'-P energy: -65.897 tors. eta vs tors. theta energy: -122.015 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1537.541178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.541178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.149005 (E_RNA) where: Base-Base interactions energy: -1097.988 where: short stacking energy: -436.200 Base-Backbone interact. energy: 5.753 local terms energy: -455.913767 where: bonds (distance) C4'-P energy: -85.785 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -91.457 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -133.555 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1490.274998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.274998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.356661 (E_RNA) where: Base-Base interactions energy: -1083.350 where: short stacking energy: -427.034 Base-Backbone interact. energy: -0.805 local terms energy: -413.201630 where: bonds (distance) C4'-P energy: -78.011 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -93.754 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -119.724 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1479.719637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.719637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.591344 (E_RNA) where: Base-Base interactions energy: -1092.961 where: short stacking energy: -444.016 Base-Backbone interact. energy: 2.878 local terms energy: -405.508607 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -72.238 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -120.133 Dist. restrs. and SS energy: 15.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1409.773684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.817504 (E_RNA) where: Base-Base interactions energy: -1011.837 where: short stacking energy: -395.604 Base-Backbone interact. energy: -0.598 local terms energy: -411.382869 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -84.654 flat angles C4'-P-C4' energy: -88.638 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: 14.044 (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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1351.099248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.099248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.728938 (E_RNA) where: Base-Base interactions energy: -986.451 where: short stacking energy: -399.305 Base-Backbone interact. energy: -2.131 local terms energy: -382.146378 where: bonds (distance) C4'-P energy: -71.300 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -107.051 Dist. restrs. and SS energy: 19.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1335.938502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.938502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.583633 (E_RNA) where: Base-Base interactions energy: -983.715 where: short stacking energy: -385.634 Base-Backbone interact. energy: -0.539 local terms energy: -369.330017 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -109.179 Dist. restrs. and SS energy: 17.645 (S_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: -1268.678297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.678297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.616894 (E_RNA) where: Base-Base interactions energy: -928.219 where: short stacking energy: -373.960 Base-Backbone interact. energy: -1.034 local terms energy: -356.363693 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -94.673 Dist. restrs. and SS energy: 16.939 (S_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: 223 Temperature: 1.350000 Total energy: -1196.288252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.288252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.413480 (E_RNA) where: Base-Base interactions energy: -872.385 where: short stacking energy: -356.172 Base-Backbone interact. energy: -3.337 local terms energy: -339.691614 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -75.352 flat angles C4'-P-C4' energy: -78.770 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -84.596 Dist. restrs. and SS energy: 19.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1629.272738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.272738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.343715 (E_RNA) where: Base-Base interactions energy: -1175.365 where: short stacking energy: -464.576 Base-Backbone interact. energy: -0.362 local terms energy: -457.617535 where: bonds (distance) C4'-P energy: -77.808 bonds (distance) P-C4' energy: -81.359 flat angles C4'-P-C4' energy: -101.159 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -132.379 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1593.843157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.843157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.836974 (E_RNA) where: Base-Base interactions energy: -1147.599 where: short stacking energy: -452.386 Base-Backbone interact. energy: -1.444 local terms energy: -447.794299 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -89.128 flat angles C4'-P-C4' energy: -99.163 flat angles P-C4'-P energy: -70.447 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1547.988523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.988523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.499143 (E_RNA) where: Base-Base interactions energy: -1108.698 where: short stacking energy: -442.984 Base-Backbone interact. energy: -2.478 local terms energy: -443.322870 where: bonds (distance) C4'-P energy: -82.497 bonds (distance) P-C4' energy: -87.617 flat angles C4'-P-C4' energy: -93.533 flat angles P-C4'-P energy: -59.822 tors. eta vs tors. theta energy: -119.854 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1506.303688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.303688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.167879 (E_RNA) where: Base-Base interactions energy: -1094.859 where: short stacking energy: -435.396 Base-Backbone interact. energy: -2.878 local terms energy: -417.430390 where: bonds (distance) C4'-P energy: -73.676 bonds (distance) P-C4' energy: -77.220 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -119.707 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1481.644143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.644143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.534665 (E_RNA) where: Base-Base interactions energy: -1077.236 where: short stacking energy: -432.755 Base-Backbone interact. energy: 1.669 local terms energy: -416.967366 where: bonds (distance) C4'-P energy: -70.968 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -96.721 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -121.335 Dist. restrs. and SS energy: 10.891 (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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1416.091400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.091400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.866388 (E_RNA) where: Base-Base interactions energy: -1045.088 where: short stacking energy: -406.501 Base-Backbone interact. energy: 4.067 local terms energy: -390.845284 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -55.768 tors. eta vs tors. theta energy: -106.042 Dist. restrs. and SS energy: 15.775 (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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1407.790328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.790328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.364371 (E_RNA) where: Base-Base interactions energy: -1006.628 where: short stacking energy: -415.085 Base-Backbone interact. energy: -1.761 local terms energy: -411.975315 where: bonds (distance) C4'-P energy: -74.137 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -90.753 flat angles P-C4'-P energy: -62.950 tors. eta vs tors. theta energy: -111.387 Dist. restrs. and SS energy: 12.574 (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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1279.347395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.347395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.983308 (E_RNA) where: Base-Base interactions energy: -931.054 where: short stacking energy: -367.523 Base-Backbone interact. energy: -1.559 local terms energy: -361.371023 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -73.920 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -104.559 Dist. restrs. and SS energy: 14.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1226.900060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.900060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.267032 (E_RNA) where: Base-Base interactions energy: -880.043 where: short stacking energy: -355.374 Base-Backbone interact. energy: -1.617 local terms energy: -368.607008 where: bonds (distance) C4'-P energy: -70.961 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -82.938 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -97.334 Dist. restrs. and SS energy: 23.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1260.906383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.906383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.881862 (E_RNA) where: Base-Base interactions energy: -926.643 where: short stacking energy: -383.176 Base-Backbone interact. energy: -2.248 local terms energy: -347.991452 where: bonds (distance) C4'-P energy: -64.407 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -105.670 Dist. restrs. and SS energy: 15.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1589.727476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.727476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.801734 (E_RNA) where: Base-Base interactions energy: -1149.250 where: short stacking energy: -449.249 Base-Backbone interact. energy: -1.835 local terms energy: -444.717108 where: bonds (distance) C4'-P energy: -84.623 bonds (distance) P-C4' energy: -81.010 flat angles C4'-P-C4' energy: -92.962 flat angles P-C4'-P energy: -66.670 tors. eta vs tors. theta energy: -119.451 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1585.625530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.625530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.043339 (E_RNA) where: Base-Base interactions energy: -1151.322 where: short stacking energy: -446.997 Base-Backbone interact. energy: -1.105 local terms energy: -441.616534 where: bonds (distance) C4'-P energy: -76.411 bonds (distance) P-C4' energy: -89.814 flat angles C4'-P-C4' energy: -93.842 flat angles P-C4'-P energy: -60.868 tors. eta vs tors. theta energy: -120.682 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1557.433783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.433783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.556498 (E_RNA) where: Base-Base interactions energy: -1127.194 where: short stacking energy: -456.765 Base-Backbone interact. energy: -2.441 local terms energy: -437.921915 where: bonds (distance) C4'-P energy: -81.418 bonds (distance) P-C4' energy: -76.733 flat angles C4'-P-C4' energy: -93.887 flat angles P-C4'-P energy: -59.204 tors. eta vs tors. theta energy: -126.680 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1477.866191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.866191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.521176 (E_RNA) where: Base-Base interactions energy: -1078.472 where: short stacking energy: -423.584 Base-Backbone interact. energy: -1.518 local terms energy: -409.531111 where: bonds (distance) C4'-P energy: -74.633 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -96.281 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -119.371 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1455.495249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.495249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.682283 (E_RNA) where: Base-Base interactions energy: -1047.363 where: short stacking energy: -431.563 Base-Backbone interact. energy: -0.497 local terms energy: -419.822379 where: bonds (distance) C4'-P energy: -78.050 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -92.939 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -126.263 Dist. restrs. and SS energy: 12.187 (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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1420.165122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.165122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.547080 (E_RNA) where: Base-Base interactions energy: -1072.677 where: short stacking energy: -398.794 Base-Backbone interact. energy: -0.081 local terms energy: -363.789545 where: bonds (distance) C4'-P energy: -63.077 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -93.627 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -110.233 Dist. restrs. and SS energy: 16.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1382.926049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.926049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.089868 (E_RNA) where: Base-Base interactions energy: -1042.521 where: short stacking energy: -404.791 Base-Backbone interact. energy: 0.656 local terms energy: -352.223997 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -69.659 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -106.346 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1294.068430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.068430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.783183 (E_RNA) where: Base-Base interactions energy: -939.399 where: short stacking energy: -356.738 Base-Backbone interact. energy: 0.225 local terms energy: -373.609820 where: bonds (distance) C4'-P energy: -74.055 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: 18.715 (S_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: 225 Temperature: 1.300000 Total energy: -1227.464327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.464327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.960286 (E_RNA) where: Base-Base interactions energy: -889.723 where: short stacking energy: -387.317 Base-Backbone interact. energy: -1.128 local terms energy: -359.109287 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -67.750 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -106.887 Dist. restrs. and SS energy: 22.496 (S_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: -1258.878635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.878635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.447105 (E_RNA) where: Base-Base interactions energy: -899.819 where: short stacking energy: -362.220 Base-Backbone interact. energy: -0.160 local terms energy: -374.468637 where: bonds (distance) C4'-P energy: -73.089 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -80.055 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -97.137 Dist. restrs. and SS energy: 15.568 (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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1605.590790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.590790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.553290 (E_RNA) where: Base-Base interactions energy: -1138.012 where: short stacking energy: -476.603 Base-Backbone interact. energy: -2.818 local terms energy: -471.723835 where: bonds (distance) C4'-P energy: -89.518 bonds (distance) P-C4' energy: -91.431 flat angles C4'-P-C4' energy: -101.599 flat angles P-C4'-P energy: -66.001 tors. eta vs tors. theta energy: -123.175 Dist. restrs. and SS energy: 6.962 (S_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: 226 Temperature: 0.950000 Total energy: -1564.869020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.869020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.180226 (E_RNA) where: Base-Base interactions energy: -1129.613 where: short stacking energy: -450.454 Base-Backbone interact. energy: -0.801 local terms energy: -440.766294 where: bonds (distance) C4'-P energy: -71.577 bonds (distance) P-C4' energy: -75.050 flat angles C4'-P-C4' energy: -104.994 flat angles P-C4'-P energy: -67.000 tors. eta vs tors. theta energy: -122.146 Dist. restrs. and SS energy: 6.311 (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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1528.963640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.963640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.701691 (E_RNA) where: Base-Base interactions energy: -1105.874 where: short stacking energy: -440.373 Base-Backbone interact. energy: -1.190 local terms energy: -427.637063 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -85.304 flat angles P-C4'-P energy: -71.305 tors. eta vs tors. theta energy: -116.937 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1488.486232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.486232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.817997 (E_RNA) where: Base-Base interactions energy: -1086.530 where: short stacking energy: -421.389 Base-Backbone interact. energy: 0.013 local terms energy: -412.301945 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -96.016 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -108.359 Dist. restrs. and SS energy: 10.332 (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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1444.056274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.056274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.052718 (E_RNA) where: Base-Base interactions energy: -1039.857 where: short stacking energy: -406.461 Base-Backbone interact. energy: -0.435 local terms energy: -409.759974 where: bonds (distance) C4'-P energy: -74.536 bonds (distance) P-C4' energy: -74.869 flat angles C4'-P-C4' energy: -79.271 flat angles P-C4'-P energy: -65.339 tors. eta vs tors. theta energy: -115.745 Dist. restrs. and SS energy: 5.996 (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: 226 Temperature: 1.150000 Total energy: -1459.258102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.258102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.722902 (E_RNA) where: Base-Base interactions energy: -1057.994 where: short stacking energy: -429.143 Base-Backbone interact. energy: -2.532 local terms energy: -403.197470 where: bonds (distance) C4'-P energy: -76.316 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -86.371 flat angles P-C4'-P energy: -60.474 tors. eta vs tors. theta energy: -113.472 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1384.079131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.079131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.272375 (E_RNA) where: Base-Base interactions energy: -1016.692 where: short stacking energy: -400.907 Base-Backbone interact. energy: -0.650 local terms energy: -383.929926 where: bonds (distance) C4'-P energy: -69.393 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -81.039 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -113.543 Dist. restrs. and SS energy: 17.193 (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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1300.251844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.251844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.503840 (E_RNA) where: Base-Base interactions energy: -948.736 where: short stacking energy: -379.550 Base-Backbone interact. energy: -0.601 local terms energy: -376.166674 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -77.103 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -52.079 tors. eta vs tors. theta energy: -99.597 Dist. restrs. and SS energy: 25.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1244.544386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.544386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.819578 (E_RNA) where: Base-Base interactions energy: -908.624 where: short stacking energy: -355.129 Base-Backbone interact. energy: 0.450 local terms energy: -353.645323 where: bonds (distance) C4'-P energy: -64.964 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -96.273 Dist. restrs. and SS energy: 17.275 (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: 226 Temperature: 1.350000 Total energy: -1237.094817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.094817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.551360 (E_RNA) where: Base-Base interactions energy: -900.211 where: short stacking energy: -353.697 Base-Backbone interact. energy: -0.291 local terms energy: -357.048579 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -64.390 tors. eta vs tors. theta energy: -90.018 Dist. restrs. and SS energy: 20.457 (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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1622.653722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.653722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.912579 (E_RNA) where: Base-Base interactions energy: -1148.831 where: short stacking energy: -463.585 Base-Backbone interact. energy: -1.159 local terms energy: -478.923091 where: bonds (distance) C4'-P energy: -85.528 bonds (distance) P-C4' energy: -89.214 flat angles C4'-P-C4' energy: -97.588 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -139.202 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1593.221318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.221318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.263910 (E_RNA) where: Base-Base interactions energy: -1138.573 where: short stacking energy: -461.654 Base-Backbone interact. energy: -0.971 local terms energy: -463.720420 where: bonds (distance) C4'-P energy: -82.366 bonds (distance) P-C4' energy: -83.575 flat angles C4'-P-C4' energy: -97.484 flat angles P-C4'-P energy: -72.204 tors. eta vs tors. theta energy: -128.091 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: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1554.412987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.948018 (E_RNA) where: Base-Base interactions energy: -1123.563 where: short stacking energy: -441.161 Base-Backbone interact. energy: -1.703 local terms energy: -436.681417 where: bonds (distance) C4'-P energy: -79.642 bonds (distance) P-C4' energy: -77.452 flat angles C4'-P-C4' energy: -98.561 flat angles P-C4'-P energy: -61.385 tors. eta vs tors. theta energy: -119.642 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1484.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.771110 (E_RNA) where: Base-Base interactions energy: -1066.822 where: short stacking energy: -419.236 Base-Backbone interact. energy: -2.384 local terms energy: -428.565419 where: bonds (distance) C4'-P energy: -79.212 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -95.623 flat angles P-C4'-P energy: -67.937 tors. eta vs tors. theta energy: -111.631 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1417.841682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.841682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.086441 (E_RNA) where: Base-Base interactions energy: -1003.274 where: short stacking energy: -400.994 Base-Backbone interact. energy: -3.216 local terms energy: -423.595534 where: bonds (distance) C4'-P energy: -79.456 bonds (distance) P-C4' energy: -84.445 flat angles C4'-P-C4' energy: -89.253 flat angles P-C4'-P energy: -60.989 tors. eta vs tors. theta energy: -109.453 Dist. restrs. and SS energy: 12.245 (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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1415.756403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.756403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.631270 (E_RNA) where: Base-Base interactions energy: -1024.185 where: short stacking energy: -408.919 Base-Backbone interact. energy: -0.210 local terms energy: -402.236360 where: bonds (distance) C4'-P energy: -71.430 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -84.720 flat angles P-C4'-P energy: -69.708 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1390.429263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.429263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.620741 (E_RNA) where: Base-Base interactions energy: -987.804 where: short stacking energy: -391.093 Base-Backbone interact. energy: -1.986 local terms energy: -411.830730 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -72.893 flat angles C4'-P-C4' energy: -92.029 flat angles P-C4'-P energy: -67.234 tors. eta vs tors. theta energy: -104.377 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1281.653048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.653048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.727541 (E_RNA) where: Base-Base interactions energy: -928.362 where: short stacking energy: -363.079 Base-Backbone interact. energy: -2.482 local terms energy: -367.883235 where: bonds (distance) C4'-P energy: -75.774 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -73.557 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -99.855 Dist. restrs. and SS energy: 17.074 (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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1224.224589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.224589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.084785 (E_RNA) where: Base-Base interactions energy: -872.519 where: short stacking energy: -367.199 Base-Backbone interact. energy: 0.120 local terms energy: -371.685753 where: bonds (distance) C4'-P energy: -80.771 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -78.843 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -93.707 Dist. restrs. and SS energy: 19.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1218.517523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.517523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.007647 (E_RNA) where: Base-Base interactions energy: -906.635 where: short stacking energy: -355.437 Base-Backbone interact. energy: -2.075 local terms energy: -323.296905 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -81.358 flat angles C4'-P-C4' energy: -71.683 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -86.511 Dist. restrs. and SS energy: 13.490 (S_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: 228 Temperature: 0.900000 Total energy: -1622.503884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.503884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.780872 (E_RNA) where: Base-Base interactions energy: -1165.791 where: short stacking energy: -487.091 Base-Backbone interact. energy: -2.279 local terms energy: -462.710368 where: bonds (distance) C4'-P energy: -88.568 bonds (distance) P-C4' energy: -91.944 flat angles C4'-P-C4' energy: -88.132 flat angles P-C4'-P energy: -66.537 tors. eta vs tors. theta energy: -127.529 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1568.686592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.686592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.638951 (E_RNA) where: Base-Base interactions energy: -1108.655 where: short stacking energy: -458.287 Base-Backbone interact. energy: -1.203 local terms energy: -465.780831 where: bonds (distance) C4'-P energy: -74.015 bonds (distance) P-C4' energy: -88.689 flat angles C4'-P-C4' energy: -103.946 flat angles P-C4'-P energy: -66.247 tors. eta vs tors. theta energy: -132.885 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1574.813211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.813211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.171029 (E_RNA) where: Base-Base interactions energy: -1118.043 where: short stacking energy: -445.366 Base-Backbone interact. energy: -0.922 local terms energy: -462.206026 where: bonds (distance) C4'-P energy: -84.476 bonds (distance) P-C4' energy: -91.556 flat angles C4'-P-C4' energy: -99.003 flat angles P-C4'-P energy: -64.994 tors. eta vs tors. theta energy: -122.177 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1487.011385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.011385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.443963 (E_RNA) where: Base-Base interactions energy: -1101.092 where: short stacking energy: -436.523 Base-Backbone interact. energy: 0.344 local terms energy: -399.695279 where: bonds (distance) C4'-P energy: -70.250 bonds (distance) P-C4' energy: -81.799 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -54.240 tors. eta vs tors. theta energy: -113.065 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1433.434363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.434363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.718133 (E_RNA) where: Base-Base interactions energy: -1024.813 where: short stacking energy: -406.784 Base-Backbone interact. energy: -2.227 local terms energy: -414.677793 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -78.467 flat angles C4'-P-C4' energy: -92.905 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -118.373 Dist. restrs. and SS energy: 8.284 (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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1414.667069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.667069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.545801 (E_RNA) where: Base-Base interactions energy: -1027.719 where: short stacking energy: -415.597 Base-Backbone interact. energy: -0.122 local terms energy: -400.705091 where: bonds (distance) C4'-P energy: -71.681 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -89.982 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -115.626 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1342.925979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.925979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.783623 (E_RNA) where: Base-Base interactions energy: -974.921 where: short stacking energy: -386.733 Base-Backbone interact. energy: -1.747 local terms energy: -380.116279 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -81.063 flat angles C4'-P-C4' energy: -83.118 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -95.996 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1312.595861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.595861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.270318 (E_RNA) where: Base-Base interactions energy: -962.133 where: short stacking energy: -364.762 Base-Backbone interact. energy: 0.392 local terms energy: -368.528405 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -101.739 Dist. restrs. and SS energy: 17.674 (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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1241.790159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.790159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.308217 (E_RNA) where: Base-Base interactions energy: -919.171 where: short stacking energy: -375.836 Base-Backbone interact. energy: -1.939 local terms energy: -351.197819 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -78.033 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -99.068 Dist. restrs. and SS energy: 30.518 (S_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: 228 Temperature: 1.350000 Total energy: -1174.507986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.507986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.356379 (E_RNA) where: Base-Base interactions energy: -849.034 where: short stacking energy: -331.520 Base-Backbone interact. energy: 3.229 local terms energy: -347.551721 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -72.540 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -91.570 Dist. restrs. and SS energy: 18.848 (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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1626.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.201318 (E_RNA) where: Base-Base interactions energy: -1171.160 where: short stacking energy: -467.589 Base-Backbone interact. energy: 1.013 local terms energy: -461.054882 where: bonds (distance) C4'-P energy: -86.906 bonds (distance) P-C4' energy: -85.331 flat angles C4'-P-C4' energy: -92.129 flat angles P-C4'-P energy: -67.935 tors. eta vs tors. theta energy: -128.753 Dist. restrs. and SS energy: 4.997 (S_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: 229 Temperature: 0.950000 Total energy: -1592.296047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.296047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.860407 (E_RNA) where: Base-Base interactions energy: -1148.009 where: short stacking energy: -461.421 Base-Backbone interact. energy: -1.606 local terms energy: -453.245482 where: bonds (distance) C4'-P energy: -90.588 bonds (distance) P-C4' energy: -85.633 flat angles C4'-P-C4' energy: -94.764 flat angles P-C4'-P energy: -60.217 tors. eta vs tors. theta energy: -122.043 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1560.499239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.499239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.820359 (E_RNA) where: Base-Base interactions energy: -1109.659 where: short stacking energy: -455.426 Base-Backbone interact. energy: -1.955 local terms energy: -460.206519 where: bonds (distance) C4'-P energy: -80.938 bonds (distance) P-C4' energy: -87.763 flat angles C4'-P-C4' energy: -100.057 flat angles P-C4'-P energy: -69.802 tors. eta vs tors. theta energy: -121.647 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1485.400537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.400537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.892853 (E_RNA) where: Base-Base interactions energy: -1091.974 where: short stacking energy: -432.559 Base-Backbone interact. energy: 0.819 local terms energy: -407.737810 where: bonds (distance) C4'-P energy: -80.615 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -80.974 flat angles P-C4'-P energy: -56.595 tors. eta vs tors. theta energy: -112.417 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1437.572735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.572735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.627579 (E_RNA) where: Base-Base interactions energy: -1021.286 where: short stacking energy: -416.932 Base-Backbone interact. energy: 0.577 local terms energy: -431.918942 where: bonds (distance) C4'-P energy: -74.561 bonds (distance) P-C4' energy: -79.147 flat angles C4'-P-C4' energy: -90.172 flat angles P-C4'-P energy: -60.786 tors. eta vs tors. theta energy: -127.253 Dist. restrs. and SS energy: 15.055 (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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1439.610183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.610183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.583195 (E_RNA) where: Base-Base interactions energy: -1060.875 where: short stacking energy: -423.162 Base-Backbone interact. energy: -2.295 local terms energy: -382.413206 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -88.405 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -105.534 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1344.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.249265 (E_RNA) where: Base-Base interactions energy: -977.711 where: short stacking energy: -388.872 Base-Backbone interact. energy: 1.467 local terms energy: -389.004666 where: bonds (distance) C4'-P energy: -87.104 bonds (distance) P-C4' energy: -68.406 flat angles C4'-P-C4' energy: -81.253 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -106.563 Dist. restrs. and SS energy: 21.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1288.266578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.266578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.704663 (E_RNA) where: Base-Base interactions energy: -949.533 where: short stacking energy: -371.074 Base-Backbone interact. energy: 3.084 local terms energy: -359.254882 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -99.912 Dist. restrs. and SS energy: 17.438 (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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1213.706939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.706939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.200638 (E_RNA) where: Base-Base interactions energy: -881.233 where: short stacking energy: -358.708 Base-Backbone interact. energy: 0.964 local terms energy: -349.931431 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -85.832 flat angles P-C4'-P energy: -51.895 tors. eta vs tors. theta energy: -100.948 Dist. restrs. and SS energy: 16.494 (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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1165.899649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.899649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.911211 (E_RNA) where: Base-Base interactions energy: -824.344 where: short stacking energy: -321.433 Base-Backbone interact. energy: -1.065 local terms energy: -367.501792 where: bonds (distance) C4'-P energy: -77.434 bonds (distance) P-C4' energy: -75.936 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: 27.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1622.175871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.175871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.433299 (E_RNA) where: Base-Base interactions energy: -1153.305 where: short stacking energy: -481.727 Base-Backbone interact. energy: -1.952 local terms energy: -473.175927 where: bonds (distance) C4'-P energy: -79.112 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -100.896 flat angles P-C4'-P energy: -65.868 tors. eta vs tors. theta energy: -137.823 Dist. restrs. and SS energy: 6.257 (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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1572.859713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.859713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.160520 (E_RNA) where: Base-Base interactions energy: -1148.265 where: short stacking energy: -429.476 Base-Backbone interact. energy: -1.362 local terms energy: -427.533578 where: bonds (distance) C4'-P energy: -89.723 bonds (distance) P-C4' energy: -75.455 flat angles C4'-P-C4' energy: -88.451 flat angles P-C4'-P energy: -59.250 tors. eta vs tors. theta energy: -114.655 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1554.560082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.560082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.796618 (E_RNA) where: Base-Base interactions energy: -1098.371 where: short stacking energy: -437.976 Base-Backbone interact. energy: -0.175 local terms energy: -465.250679 where: bonds (distance) C4'-P energy: -88.725 bonds (distance) P-C4' energy: -94.759 flat angles C4'-P-C4' energy: -94.884 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -126.625 Dist. restrs. and SS energy: 9.237 (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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1486.709748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.709748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.879519 (E_RNA) where: Base-Base interactions energy: -1100.830 where: short stacking energy: -419.758 Base-Backbone interact. energy: 3.958 local terms energy: -406.006763 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -79.820 flat angles P-C4'-P energy: -57.816 tors. eta vs tors. theta energy: -121.718 Dist. restrs. and SS energy: 16.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1485.763721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.763721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.251511 (E_RNA) where: Base-Base interactions energy: -1073.798 where: short stacking energy: -430.687 Base-Backbone interact. energy: -1.173 local terms energy: -416.280133 where: bonds (distance) C4'-P energy: -82.459 bonds (distance) P-C4' energy: -76.795 flat angles C4'-P-C4' energy: -86.716 flat angles P-C4'-P energy: -60.247 tors. eta vs tors. theta energy: -110.063 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1418.052662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.052662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.152262 (E_RNA) where: Base-Base interactions energy: -1012.719 where: short stacking energy: -412.444 Base-Backbone interact. energy: -1.386 local terms energy: -416.048085 where: bonds (distance) C4'-P energy: -74.735 bonds (distance) P-C4' energy: -87.403 flat angles C4'-P-C4' energy: -83.967 flat angles P-C4'-P energy: -56.654 tors. eta vs tors. theta energy: -113.288 Dist. restrs. and SS energy: 12.100 (S_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: -1390.436666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.436666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.510398 (E_RNA) where: Base-Base interactions energy: -1010.908 where: short stacking energy: -394.768 Base-Backbone interact. energy: 1.649 local terms energy: -394.251759 where: bonds (distance) C4'-P energy: -72.959 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -77.797 flat angles P-C4'-P energy: -62.040 tors. eta vs tors. theta energy: -108.042 Dist. restrs. and SS energy: 13.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1310.006871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.006871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.576822 (E_RNA) where: Base-Base interactions energy: -950.635 where: short stacking energy: -384.850 Base-Backbone interact. energy: 1.585 local terms energy: -377.526681 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -113.137 Dist. restrs. and SS energy: 16.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1266.609895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.609895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.797853 (E_RNA) where: Base-Base interactions energy: -920.735 where: short stacking energy: -364.094 Base-Backbone interact. energy: -0.630 local terms energy: -357.432770 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -78.718 flat angles C4'-P-C4' energy: -73.679 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -104.062 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1172.150969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.150969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.520687 (E_RNA) where: Base-Base interactions energy: -868.009 where: short stacking energy: -340.500 Base-Backbone interact. energy: -2.168 local terms energy: -312.343940 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: 10.370 (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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1610.036688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.036688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.233364 (E_RNA) where: Base-Base interactions energy: -1159.058 where: short stacking energy: -486.186 Base-Backbone interact. energy: -1.103 local terms energy: -455.072125 where: bonds (distance) C4'-P energy: -78.095 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -101.092 flat angles P-C4'-P energy: -59.372 tors. eta vs tors. theta energy: -136.783 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1592.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.867568 (E_RNA) where: Base-Base interactions energy: -1176.934 where: short stacking energy: -460.848 Base-Backbone interact. energy: -1.685 local terms energy: -418.248460 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -77.893 flat angles C4'-P-C4' energy: -83.628 flat angles P-C4'-P energy: -64.542 tors. eta vs tors. theta energy: -121.698 Dist. restrs. and SS energy: 4.018 (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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1532.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.382494 (E_RNA) where: Base-Base interactions energy: -1112.825 where: short stacking energy: -465.250 Base-Backbone interact. energy: -0.395 local terms energy: -430.162039 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -84.257 flat angles C4'-P-C4' energy: -92.149 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -126.275 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1516.019270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.019270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.346606 (E_RNA) where: Base-Base interactions energy: -1108.412 where: short stacking energy: -458.729 Base-Backbone interact. energy: 4.866 local terms energy: -418.800552 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -89.497 flat angles P-C4'-P energy: -62.881 tors. eta vs tors. theta energy: -123.843 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1454.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.666949 (E_RNA) where: Base-Base interactions energy: -1056.344 where: short stacking energy: -414.183 Base-Backbone interact. energy: 4.843 local terms energy: -415.166391 where: bonds (distance) C4'-P energy: -81.384 bonds (distance) P-C4' energy: -91.586 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -106.592 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1422.170402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.170402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.930849 (E_RNA) where: Base-Base interactions energy: -1017.473 where: short stacking energy: -419.437 Base-Backbone interact. energy: -2.626 local terms energy: -414.831110 where: bonds (distance) C4'-P energy: -66.184 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -94.295 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -119.917 Dist. restrs. and SS energy: 12.760 (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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1364.965054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.965054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.382119 (E_RNA) where: Base-Base interactions energy: -982.402 where: short stacking energy: -398.575 Base-Backbone interact. energy: -1.644 local terms energy: -395.335502 where: bonds (distance) C4'-P energy: -81.886 bonds (distance) P-C4' energy: -68.004 flat angles C4'-P-C4' energy: -87.441 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -103.512 Dist. restrs. and SS energy: 14.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1273.881684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.881684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.247573 (E_RNA) where: Base-Base interactions energy: -929.522 where: short stacking energy: -375.565 Base-Backbone interact. energy: 4.555 local terms energy: -366.279902 where: bonds (distance) C4'-P energy: -77.724 bonds (distance) P-C4' energy: -81.686 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -96.412 Dist. restrs. and SS energy: 17.366 (S_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: -1234.120356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.120356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.559445 (E_RNA) where: Base-Base interactions energy: -908.773 where: short stacking energy: -354.851 Base-Backbone interact. energy: 0.073 local terms energy: -339.859801 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -76.663 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: 14.439 (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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1197.129500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.129500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.335184 (E_RNA) where: Base-Base interactions energy: -880.992 where: short stacking energy: -342.479 Base-Backbone interact. energy: -1.360 local terms energy: -334.983448 where: bonds (distance) C4'-P energy: -71.134 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -82.858 Dist. restrs. and SS energy: 20.206 (S_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: 232 Temperature: 0.900000 Total energy: -1611.514862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.514862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.243375 (E_RNA) where: Base-Base interactions energy: -1147.007 where: short stacking energy: -484.782 Base-Backbone interact. energy: 0.848 local terms energy: -473.084127 where: bonds (distance) C4'-P energy: -79.364 bonds (distance) P-C4' energy: -93.916 flat angles C4'-P-C4' energy: -98.966 flat angles P-C4'-P energy: -65.356 tors. eta vs tors. theta energy: -135.481 Dist. restrs. and SS energy: 7.729 (S_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: 232 Temperature: 0.950000 Total energy: -1610.786937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.786937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.077623 (E_RNA) where: Base-Base interactions energy: -1164.960 where: short stacking energy: -458.942 Base-Backbone interact. energy: 0.177 local terms energy: -456.294183 where: bonds (distance) C4'-P energy: -76.641 bonds (distance) P-C4' energy: -79.499 flat angles C4'-P-C4' energy: -106.761 flat angles P-C4'-P energy: -63.905 tors. eta vs tors. theta energy: -129.488 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1536.651927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.651927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.711720 (E_RNA) where: Base-Base interactions energy: -1110.738 where: short stacking energy: -443.043 Base-Backbone interact. energy: -1.554 local terms energy: -433.419360 where: bonds (distance) C4'-P energy: -89.242 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -91.884 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -124.479 Dist. restrs. and SS energy: 9.060 (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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1515.462352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.462352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.302722 (E_RNA) where: Base-Base interactions energy: -1094.618 where: short stacking energy: -447.629 Base-Backbone interact. energy: 0.369 local terms energy: -436.053244 where: bonds (distance) C4'-P energy: -73.928 bonds (distance) P-C4' energy: -76.363 flat angles C4'-P-C4' energy: -98.548 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -125.030 Dist. restrs. and SS energy: 14.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1426.210882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.210882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.322351 (E_RNA) where: Base-Base interactions energy: -1041.292 where: short stacking energy: -419.947 Base-Backbone interact. energy: -1.428 local terms energy: -396.603190 where: bonds (distance) C4'-P energy: -79.205 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -85.635 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -109.881 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1429.791220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.791220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.087718 (E_RNA) where: Base-Base interactions energy: -1038.179 where: short stacking energy: -413.018 Base-Backbone interact. energy: -0.487 local terms energy: -403.422274 where: bonds (distance) C4'-P energy: -68.342 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -89.171 flat angles P-C4'-P energy: -55.193 tors. eta vs tors. theta energy: -117.566 Dist. restrs. and SS energy: 12.296 (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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1373.816736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.816736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.858254 (E_RNA) where: Base-Base interactions energy: -983.879 where: short stacking energy: -393.591 Base-Backbone interact. energy: 0.328 local terms energy: -405.307885 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -83.725 flat angles C4'-P-C4' energy: -87.968 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -104.616 Dist. restrs. and SS energy: 15.042 (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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1299.042392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.042392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.251591 (E_RNA) where: Base-Base interactions energy: -935.116 where: short stacking energy: -370.881 Base-Backbone interact. energy: -2.567 local terms energy: -380.568790 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -91.593 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -106.241 Dist. restrs. and SS energy: 19.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1240.323801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.323801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.799310 (E_RNA) where: Base-Base interactions energy: -906.225 where: short stacking energy: -347.200 Base-Backbone interact. energy: -1.222 local terms energy: -348.352225 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -91.546 Dist. restrs. and SS energy: 15.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1164.630443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.630443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.600498 (E_RNA) where: Base-Base interactions energy: -844.567 where: short stacking energy: -305.825 Base-Backbone interact. energy: 3.820 local terms energy: -332.853598 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -73.626 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -60.605 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: 8.970 (S_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: 233 Temperature: 0.900000 Total energy: -1619.617174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.617174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.771407 (E_RNA) where: Base-Base interactions energy: -1158.885 where: short stacking energy: -466.850 Base-Backbone interact. energy: -0.988 local terms energy: -464.898316 where: bonds (distance) C4'-P energy: -90.622 bonds (distance) P-C4' energy: -82.106 flat angles C4'-P-C4' energy: -94.078 flat angles P-C4'-P energy: -64.071 tors. eta vs tors. theta energy: -134.021 Dist. restrs. and SS energy: 5.154 (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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1566.539835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.539835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.736308 (E_RNA) where: Base-Base interactions energy: -1130.953 where: short stacking energy: -441.607 Base-Backbone interact. energy: -1.888 local terms energy: -442.895833 where: bonds (distance) C4'-P energy: -83.363 bonds (distance) P-C4' energy: -88.637 flat angles C4'-P-C4' energy: -90.592 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -122.124 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1555.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.913718 (E_RNA) where: Base-Base interactions energy: -1128.324 where: short stacking energy: -448.433 Base-Backbone interact. energy: 0.726 local terms energy: -439.315829 where: bonds (distance) C4'-P energy: -81.508 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -95.715 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -119.407 Dist. restrs. and SS energy: 11.433 (S_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: 233 Temperature: 1.050000 Total energy: -1511.705486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.705486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.471155 (E_RNA) where: Base-Base interactions energy: -1100.356 where: short stacking energy: -423.257 Base-Backbone interact. energy: -1.898 local terms energy: -417.217092 where: bonds (distance) C4'-P energy: -74.836 bonds (distance) P-C4' energy: -82.121 flat angles C4'-P-C4' energy: -83.821 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -123.033 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1441.298300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.298300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.599634 (E_RNA) where: Base-Base interactions energy: -1039.537 where: short stacking energy: -420.529 Base-Backbone interact. energy: 3.041 local terms energy: -416.103271 where: bonds (distance) C4'-P energy: -73.127 bonds (distance) P-C4' energy: -75.776 flat angles C4'-P-C4' energy: -96.679 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -113.193 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1413.037786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.037786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.491391 (E_RNA) where: Base-Base interactions energy: -1026.037 where: short stacking energy: -413.362 Base-Backbone interact. energy: 2.654 local terms energy: -404.108435 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -80.532 flat angles C4'-P-C4' energy: -92.225 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -115.295 Dist. restrs. and SS energy: 14.454 (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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1390.720420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.720420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.807194 (E_RNA) where: Base-Base interactions energy: -1012.024 where: short stacking energy: -401.216 Base-Backbone interact. energy: 2.214 local terms energy: -400.996846 where: bonds (distance) C4'-P energy: -80.456 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -85.786 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -108.605 Dist. restrs. and SS energy: 20.087 (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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1324.112037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.112037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.678192 (E_RNA) where: Base-Base interactions energy: -969.772 where: short stacking energy: -390.873 Base-Backbone interact. energy: 0.707 local terms energy: -370.612726 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -77.225 flat angles C4'-P-C4' energy: -77.894 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: 15.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1225.363688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.363688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.995586 (E_RNA) where: Base-Base interactions energy: -884.748 where: short stacking energy: -359.116 Base-Backbone interact. energy: 5.445 local terms energy: -367.692945 where: bonds (distance) C4'-P energy: -68.077 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -98.587 Dist. restrs. and SS energy: 21.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1156.237925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.237925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.434865 (E_RNA) where: Base-Base interactions energy: -858.842 where: short stacking energy: -327.390 Base-Backbone interact. energy: -2.431 local terms energy: -313.161508 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -79.863 Dist. restrs. and SS energy: 18.197 (S_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: 234 Temperature: 0.900000 Total energy: -1609.788940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.621395 (E_RNA) where: Base-Base interactions energy: -1161.250 where: short stacking energy: -451.072 Base-Backbone interact. energy: -1.136 local terms energy: -453.235069 where: bonds (distance) C4'-P energy: -86.094 bonds (distance) P-C4' energy: -73.475 flat angles C4'-P-C4' energy: -93.908 flat angles P-C4'-P energy: -68.264 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1575.233642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.233642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.478905 (E_RNA) where: Base-Base interactions energy: -1141.952 where: short stacking energy: -457.984 Base-Backbone interact. energy: -1.196 local terms energy: -441.331136 where: bonds (distance) C4'-P energy: -78.288 bonds (distance) P-C4' energy: -85.913 flat angles C4'-P-C4' energy: -91.916 flat angles P-C4'-P energy: -65.642 tors. eta vs tors. theta energy: -119.572 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: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1554.208933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.208933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.812196 (E_RNA) where: Base-Base interactions energy: -1112.582 where: short stacking energy: -446.591 Base-Backbone interact. energy: -2.338 local terms energy: -448.892119 where: bonds (distance) C4'-P energy: -79.110 bonds (distance) P-C4' energy: -81.617 flat angles C4'-P-C4' energy: -100.904 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -125.517 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1519.013514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.013514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.633816 (E_RNA) where: Base-Base interactions energy: -1105.578 where: short stacking energy: -445.675 Base-Backbone interact. energy: 2.832 local terms energy: -425.887126 where: bonds (distance) C4'-P energy: -73.123 bonds (distance) P-C4' energy: -79.395 flat angles C4'-P-C4' energy: -87.961 flat angles P-C4'-P energy: -61.813 tors. eta vs tors. theta energy: -123.596 Dist. restrs. and SS energy: 9.620 (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: 234 Temperature: 1.100000 Total energy: -1440.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.495796 (E_RNA) where: Base-Base interactions energy: -1044.691 where: short stacking energy: -397.476 Base-Backbone interact. energy: -1.182 local terms energy: -408.622019 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -85.693 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -112.671 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1403.764105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.764105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.590657 (E_RNA) where: Base-Base interactions energy: -1029.356 where: short stacking energy: -408.160 Base-Backbone interact. energy: -1.069 local terms energy: -393.165928 where: bonds (distance) C4'-P energy: -73.817 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -82.565 flat angles P-C4'-P energy: -59.193 tors. eta vs tors. theta energy: -106.196 Dist. restrs. and SS energy: 19.827 (S_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: -1360.259559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.259559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.569298 (E_RNA) where: Base-Base interactions energy: -987.985 where: short stacking energy: -394.284 Base-Backbone interact. energy: -1.869 local terms energy: -384.714888 where: bonds (distance) C4'-P energy: -73.661 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -104.746 Dist. restrs. and SS energy: 14.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1329.226382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.226382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.545594 (E_RNA) where: Base-Base interactions energy: -966.369 where: short stacking energy: -372.582 Base-Backbone interact. energy: -2.340 local terms energy: -377.836545 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -74.522 flat angles C4'-P-C4' energy: -83.494 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -94.112 Dist. restrs. and SS energy: 17.319 (S_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: 234 Temperature: 1.300000 Total energy: -1264.026268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.026268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.609914 (E_RNA) where: Base-Base interactions energy: -902.475 where: short stacking energy: -352.449 Base-Backbone interact. energy: -1.435 local terms energy: -379.700560 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -81.109 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -110.370 Dist. restrs. and SS energy: 19.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1169.143588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.143588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.649310 (E_RNA) where: Base-Base interactions energy: -877.781 where: short stacking energy: -318.047 Base-Backbone interact. energy: -3.454 local terms energy: -313.414082 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -88.135 Dist. restrs. and SS energy: 25.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1621.266424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.266424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.577025 (E_RNA) where: Base-Base interactions energy: -1160.489 where: short stacking energy: -469.376 Base-Backbone interact. energy: 2.876 local terms energy: -469.964356 where: bonds (distance) C4'-P energy: -80.441 bonds (distance) P-C4' energy: -94.212 flat angles C4'-P-C4' energy: -104.113 flat angles P-C4'-P energy: -63.417 tors. eta vs tors. theta energy: -127.782 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1595.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.251519 (E_RNA) where: Base-Base interactions energy: -1144.478 where: short stacking energy: -471.198 Base-Backbone interact. energy: -0.603 local terms energy: -456.170494 where: bonds (distance) C4'-P energy: -73.264 bonds (distance) P-C4' energy: -79.580 flat angles C4'-P-C4' energy: -99.918 flat angles P-C4'-P energy: -70.423 tors. eta vs tors. theta energy: -132.986 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1551.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.529328 (E_RNA) where: Base-Base interactions energy: -1131.796 where: short stacking energy: -441.673 Base-Backbone interact. energy: -0.295 local terms energy: -427.438153 where: bonds (distance) C4'-P energy: -80.977 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -91.390 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -122.334 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1474.358023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.358023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.223514 (E_RNA) where: Base-Base interactions energy: -1048.218 where: short stacking energy: -424.031 Base-Backbone interact. energy: -0.696 local terms energy: -440.309818 where: bonds (distance) C4'-P energy: -81.941 bonds (distance) P-C4' energy: -84.878 flat angles C4'-P-C4' energy: -96.371 flat angles P-C4'-P energy: -56.193 tors. eta vs tors. theta energy: -120.927 Dist. restrs. and SS energy: 14.865 (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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1453.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.017118 (E_RNA) where: Base-Base interactions energy: -1056.072 where: short stacking energy: -416.214 Base-Backbone interact. energy: -2.583 local terms energy: -402.361688 where: bonds (distance) C4'-P energy: -73.268 bonds (distance) P-C4' energy: -67.690 flat angles C4'-P-C4' energy: -82.827 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -117.218 Dist. restrs. and SS energy: 7.290 (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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1390.947619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.947619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.147622 (E_RNA) where: Base-Base interactions energy: -1031.986 where: short stacking energy: -405.967 Base-Backbone interact. energy: 0.572 local terms energy: -377.733568 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -113.981 Dist. restrs. and SS energy: 18.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1372.773549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.773549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.750763 (E_RNA) where: Base-Base interactions energy: -1006.117 where: short stacking energy: -391.734 Base-Backbone interact. energy: -2.391 local terms energy: -383.242730 where: bonds (distance) C4'-P energy: -74.104 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -104.854 Dist. restrs. and SS energy: 18.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1260.075658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.075658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.836908 (E_RNA) where: Base-Base interactions energy: -938.243 where: short stacking energy: -349.077 Base-Backbone interact. energy: -1.735 local terms energy: -337.859080 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -83.281 Dist. restrs. and SS energy: 17.761 (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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1258.883398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.883398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.761467 (E_RNA) where: Base-Base interactions energy: -927.535 where: short stacking energy: -365.102 Base-Backbone interact. energy: -3.218 local terms energy: -348.008940 where: bonds (distance) C4'-P energy: -66.967 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -98.757 Dist. restrs. and SS energy: 19.878 (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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1183.500788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.500788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.396607 (E_RNA) where: Base-Base interactions energy: -836.291 where: short stacking energy: -327.381 Base-Backbone interact. energy: -2.567 local terms energy: -366.538678 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -88.780 flat angles C4'-P-C4' energy: -84.117 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -84.466 Dist. restrs. and SS energy: 21.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1647.080455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.080455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.195737 (E_RNA) where: Base-Base interactions energy: -1158.863 where: short stacking energy: -465.993 Base-Backbone interact. energy: -2.537 local terms energy: -490.795468 where: bonds (distance) C4'-P energy: -94.872 bonds (distance) P-C4' energy: -89.788 flat angles C4'-P-C4' energy: -107.041 flat angles P-C4'-P energy: -63.000 tors. eta vs tors. theta energy: -136.094 Dist. restrs. and SS energy: 5.115 (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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1579.178662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.178662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.249754 (E_RNA) where: Base-Base interactions energy: -1125.053 where: short stacking energy: -445.422 Base-Backbone interact. energy: -1.555 local terms energy: -457.641566 where: bonds (distance) C4'-P energy: -88.457 bonds (distance) P-C4' energy: -83.650 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -71.859 tors. eta vs tors. theta energy: -124.651 Dist. restrs. and SS energy: 5.071 (S_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: 236 Temperature: 1.000000 Total energy: -1558.216382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.216382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.760931 (E_RNA) where: Base-Base interactions energy: -1119.849 where: short stacking energy: -440.618 Base-Backbone interact. energy: -0.510 local terms energy: -448.401954 where: bonds (distance) C4'-P energy: -75.510 bonds (distance) P-C4' energy: -91.281 flat angles C4'-P-C4' energy: -95.343 flat angles P-C4'-P energy: -66.698 tors. eta vs tors. theta energy: -119.571 Dist. restrs. and SS energy: 10.545 (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: 236 Temperature: 1.050000 Total energy: -1466.791549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.791549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.676311 (E_RNA) where: Base-Base interactions energy: -1068.126 where: short stacking energy: -426.218 Base-Backbone interact. energy: -0.392 local terms energy: -412.157580 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -87.781 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -118.467 Dist. restrs. and SS energy: 13.885 (S_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: 236 Temperature: 1.100000 Total energy: -1467.378518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.378518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.262000 (E_RNA) where: Base-Base interactions energy: -1085.265 where: short stacking energy: -435.838 Base-Backbone interact. energy: 2.277 local terms energy: -400.273966 where: bonds (distance) C4'-P energy: -67.047 bonds (distance) P-C4' energy: -83.856 flat angles C4'-P-C4' energy: -76.909 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -123.261 Dist. restrs. and SS energy: 15.883 (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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1379.985011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.985011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.133732 (E_RNA) where: Base-Base interactions energy: -983.116 where: short stacking energy: -380.936 Base-Backbone interact. energy: 0.189 local terms energy: -413.206980 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -83.134 flat angles C4'-P-C4' energy: -88.026 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -110.405 Dist. restrs. and SS energy: 16.149 (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: 236 Temperature: 1.200000 Total energy: -1335.260430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.260430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.795127 (E_RNA) where: Base-Base interactions energy: -963.073 where: short stacking energy: -378.251 Base-Backbone interact. energy: 4.451 local terms energy: -399.173432 where: bonds (distance) C4'-P energy: -77.806 bonds (distance) P-C4' energy: -69.523 flat angles C4'-P-C4' energy: -87.191 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -113.013 Dist. restrs. and SS energy: 22.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1274.166729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.166729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.559685 (E_RNA) where: Base-Base interactions energy: -901.050 where: short stacking energy: -377.521 Base-Backbone interact. energy: 3.575 local terms energy: -395.085114 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -77.272 flat angles C4'-P-C4' energy: -82.209 flat angles P-C4'-P energy: -56.392 tors. eta vs tors. theta energy: -106.738 Dist. restrs. and SS energy: 18.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1262.900708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.900708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.147144 (E_RNA) where: Base-Base interactions energy: -935.752 where: short stacking energy: -365.356 Base-Backbone interact. energy: 0.237 local terms energy: -354.632750 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -72.630 flat angles C4'-P-C4' energy: -85.870 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -104.773 Dist. restrs. and SS energy: 27.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1161.778397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.778397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.683718 (E_RNA) where: Base-Base interactions energy: -867.050 where: short stacking energy: -334.604 Base-Backbone interact. energy: -0.605 local terms energy: -326.028239 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -78.641 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -86.029 Dist. restrs. and SS energy: 31.905 (S_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: 237 Temperature: 0.900000 Total energy: -1633.130491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.130491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.164379 (E_RNA) where: Base-Base interactions energy: -1175.806 where: short stacking energy: -472.201 Base-Backbone interact. energy: -1.310 local terms energy: -461.048494 where: bonds (distance) C4'-P energy: -81.147 bonds (distance) P-C4' energy: -90.117 flat angles C4'-P-C4' energy: -98.976 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -125.259 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1601.870104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.870104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.697156 (E_RNA) where: Base-Base interactions energy: -1121.998 where: short stacking energy: -453.425 Base-Backbone interact. energy: 0.192 local terms energy: -485.891422 where: bonds (distance) C4'-P energy: -93.152 bonds (distance) P-C4' energy: -76.457 flat angles C4'-P-C4' energy: -103.293 flat angles P-C4'-P energy: -77.566 tors. eta vs tors. theta energy: -135.423 Dist. restrs. and SS energy: 5.827 (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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1554.811133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.811133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.577564 (E_RNA) where: Base-Base interactions energy: -1119.255 where: short stacking energy: -443.400 Base-Backbone interact. energy: -0.741 local terms energy: -441.581040 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -89.257 flat angles C4'-P-C4' energy: -92.087 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -121.314 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1506.886570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.886570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.383693 (E_RNA) where: Base-Base interactions energy: -1070.428 where: short stacking energy: -450.387 Base-Backbone interact. energy: -2.111 local terms energy: -442.844737 where: bonds (distance) C4'-P energy: -82.302 bonds (distance) P-C4' energy: -85.927 flat angles C4'-P-C4' energy: -91.078 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -122.648 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1446.283735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.283735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.527053 (E_RNA) where: Base-Base interactions energy: -1054.350 where: short stacking energy: -410.008 Base-Backbone interact. energy: -0.520 local terms energy: -402.657601 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -73.150 flat angles C4'-P-C4' energy: -92.731 flat angles P-C4'-P energy: -61.066 tors. eta vs tors. theta energy: -106.184 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1401.060299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.060299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.247678 (E_RNA) where: Base-Base interactions energy: -1013.223 where: short stacking energy: -394.794 Base-Backbone interact. energy: -1.913 local terms energy: -396.111588 where: bonds (distance) C4'-P energy: -80.948 bonds (distance) P-C4' energy: -76.556 flat angles C4'-P-C4' energy: -84.220 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -108.238 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1383.211346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.211346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.101252 (E_RNA) where: Base-Base interactions energy: -1001.953 where: short stacking energy: -411.583 Base-Backbone interact. energy: -2.647 local terms energy: -395.500618 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -92.445 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -110.998 Dist. restrs. and SS energy: 16.890 (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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1293.659258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.659258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.997137 (E_RNA) where: Base-Base interactions energy: -967.361 where: short stacking energy: -357.252 Base-Backbone interact. energy: -2.159 local terms energy: -339.476828 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -69.321 flat angles C4'-P-C4' energy: -79.541 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: 15.338 (S_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: -1249.926762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.471554 (E_RNA) where: Base-Base interactions energy: -903.625 where: short stacking energy: -375.314 Base-Backbone interact. energy: 1.377 local terms energy: -366.223509 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -103.804 Dist. restrs. and SS energy: 18.545 (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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1186.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.413366 (E_RNA) where: Base-Base interactions energy: -879.491 where: short stacking energy: -348.965 Base-Backbone interact. energy: -4.432 local terms energy: -326.491220 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -69.359 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -94.018 Dist. restrs. and SS energy: 24.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1621.185945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.185945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.581617 (E_RNA) where: Base-Base interactions energy: -1180.543 where: short stacking energy: -471.847 Base-Backbone interact. energy: 0.546 local terms energy: -446.584530 where: bonds (distance) C4'-P energy: -72.820 bonds (distance) P-C4' energy: -82.934 flat angles C4'-P-C4' energy: -95.632 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -125.424 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1580.765380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.765380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.087368 (E_RNA) where: Base-Base interactions energy: -1145.397 where: short stacking energy: -464.878 Base-Backbone interact. energy: 0.266 local terms energy: -442.956425 where: bonds (distance) C4'-P energy: -79.487 bonds (distance) P-C4' energy: -79.481 flat angles C4'-P-C4' energy: -98.093 flat angles P-C4'-P energy: -67.270 tors. eta vs tors. theta energy: -118.625 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1541.806566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.806566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.913278 (E_RNA) where: Base-Base interactions energy: -1119.339 where: short stacking energy: -462.242 Base-Backbone interact. energy: -1.404 local terms energy: -430.170637 where: bonds (distance) C4'-P energy: -82.945 bonds (distance) P-C4' energy: -70.686 flat angles C4'-P-C4' energy: -84.047 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -130.372 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1515.412760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.412760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.377172 (E_RNA) where: Base-Base interactions energy: -1098.654 where: short stacking energy: -436.421 Base-Backbone interact. energy: -1.675 local terms energy: -423.049036 where: bonds (distance) C4'-P energy: -73.461 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -94.528 flat angles P-C4'-P energy: -61.788 tors. eta vs tors. theta energy: -122.917 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1448.033105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.033105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.732670 (E_RNA) where: Base-Base interactions energy: -1064.602 where: short stacking energy: -409.342 Base-Backbone interact. energy: -0.857 local terms energy: -392.273031 where: bonds (distance) C4'-P energy: -79.099 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -88.341 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -109.471 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1398.281916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.281916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.649325 (E_RNA) where: Base-Base interactions energy: -1016.052 where: short stacking energy: -386.991 Base-Backbone interact. energy: -1.571 local terms energy: -396.025504 where: bonds (distance) C4'-P energy: -76.131 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -88.431 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -108.538 Dist. restrs. and SS energy: 15.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1399.365827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.365827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.511298 (E_RNA) where: Base-Base interactions energy: -1018.471 where: short stacking energy: -412.224 Base-Backbone interact. energy: 2.081 local terms energy: -399.120407 where: bonds (distance) C4'-P energy: -76.712 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -90.615 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -120.239 Dist. restrs. and SS energy: 16.145 (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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1273.961343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.268337 (E_RNA) where: Base-Base interactions energy: -934.976 where: short stacking energy: -374.731 Base-Backbone interact. energy: 7.302 local terms energy: -367.594431 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -100.132 Dist. restrs. and SS energy: 21.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1263.978057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.978057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.655888 (E_RNA) where: Base-Base interactions energy: -923.642 where: short stacking energy: -369.429 Base-Backbone interact. energy: -2.826 local terms energy: -368.188526 where: bonds (distance) C4'-P energy: -73.169 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -82.327 flat angles P-C4'-P energy: -46.641 tors. eta vs tors. theta energy: -102.327 Dist. restrs. and SS energy: 30.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1189.038833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.038833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.771827 (E_RNA) where: Base-Base interactions energy: -894.218 where: short stacking energy: -363.653 Base-Backbone interact. energy: -1.968 local terms energy: -326.586361 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 33.733 (S_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: 239 Temperature: 0.900000 Total energy: -1623.595852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.595852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.334245 (E_RNA) where: Base-Base interactions energy: -1181.983 where: short stacking energy: -469.915 Base-Backbone interact. energy: -1.115 local terms energy: -447.236472 where: bonds (distance) C4'-P energy: -79.470 bonds (distance) P-C4' energy: -78.316 flat angles C4'-P-C4' energy: -101.834 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -126.009 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1571.043910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.043910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.872923 (E_RNA) where: Base-Base interactions energy: -1130.743 where: short stacking energy: -450.910 Base-Backbone interact. energy: 0.048 local terms energy: -449.178616 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -82.233 flat angles C4'-P-C4' energy: -96.116 flat angles P-C4'-P energy: -68.397 tors. eta vs tors. theta energy: -131.596 Dist. restrs. and SS energy: 8.829 (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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1546.404004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.404004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.307346 (E_RNA) where: Base-Base interactions energy: -1124.571 where: short stacking energy: -455.009 Base-Backbone interact. energy: -2.661 local terms energy: -428.075796 where: bonds (distance) C4'-P energy: -80.954 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -93.473 flat angles P-C4'-P energy: -66.457 tors. eta vs tors. theta energy: -121.618 Dist. restrs. and SS energy: 8.903 (S_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: 239 Temperature: 1.050000 Total energy: -1499.009033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.009033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.361143 (E_RNA) where: Base-Base interactions energy: -1064.871 where: short stacking energy: -439.056 Base-Backbone interact. energy: -0.390 local terms energy: -441.100025 where: bonds (distance) C4'-P energy: -82.058 bonds (distance) P-C4' energy: -81.643 flat angles C4'-P-C4' energy: -94.879 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -125.183 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1453.996052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.996052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.345101 (E_RNA) where: Base-Base interactions energy: -1055.227 where: short stacking energy: -421.720 Base-Backbone interact. energy: 1.890 local terms energy: -416.008055 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -88.929 flat angles C4'-P-C4' energy: -94.994 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -113.423 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1443.577012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.577012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.997828 (E_RNA) where: Base-Base interactions energy: -1055.766 where: short stacking energy: -412.344 Base-Backbone interact. energy: -1.899 local terms energy: -406.332521 where: bonds (distance) C4'-P energy: -69.221 bonds (distance) P-C4' energy: -72.379 flat angles C4'-P-C4' energy: -85.132 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -120.333 Dist. restrs. and SS energy: 20.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1336.210739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.210739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.532259 (E_RNA) where: Base-Base interactions energy: -975.035 where: short stacking energy: -379.418 Base-Backbone interact. energy: -0.447 local terms energy: -381.050561 where: bonds (distance) C4'-P energy: -68.686 bonds (distance) P-C4' energy: -82.184 flat angles C4'-P-C4' energy: -84.213 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -102.608 Dist. restrs. and SS energy: 20.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1322.016752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.016752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.738707 (E_RNA) where: Base-Base interactions energy: -951.946 where: short stacking energy: -385.865 Base-Backbone interact. energy: 0.276 local terms energy: -382.068578 where: bonds (distance) C4'-P energy: -75.564 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -79.332 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -106.133 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1258.748470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.748470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.446866 (E_RNA) where: Base-Base interactions energy: -914.083 where: short stacking energy: -369.009 Base-Backbone interact. energy: 0.891 local terms energy: -365.254915 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -84.021 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -96.478 Dist. restrs. and SS energy: 19.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1169.616885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.616885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.480124 (E_RNA) where: Base-Base interactions energy: -865.058 where: short stacking energy: -339.034 Base-Backbone interact. energy: -1.444 local terms energy: -323.978239 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -84.555 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -88.627 Dist. restrs. and SS energy: 20.863 (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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1626.230627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.085305 (E_RNA) where: Base-Base interactions energy: -1158.423 where: short stacking energy: -442.402 Base-Backbone interact. energy: -0.414 local terms energy: -473.248408 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -89.536 flat angles C4'-P-C4' energy: -104.854 flat angles P-C4'-P energy: -69.665 tors. eta vs tors. theta energy: -127.434 Dist. restrs. and SS energy: 5.855 (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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1566.694262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.694262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.839011 (E_RNA) where: Base-Base interactions energy: -1135.230 where: short stacking energy: -474.984 Base-Backbone interact. energy: 2.899 local terms energy: -449.507865 where: bonds (distance) C4'-P energy: -73.800 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -96.179 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -135.875 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1541.042609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.042609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.176519 (E_RNA) where: Base-Base interactions energy: -1112.770 where: short stacking energy: -462.352 Base-Backbone interact. energy: 3.369 local terms energy: -438.775345 where: bonds (distance) C4'-P energy: -77.626 bonds (distance) P-C4' energy: -88.235 flat angles C4'-P-C4' energy: -82.004 flat angles P-C4'-P energy: -67.474 tors. eta vs tors. theta energy: -123.436 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1497.221980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.221980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.342044 (E_RNA) where: Base-Base interactions energy: -1081.684 where: short stacking energy: -430.585 Base-Backbone interact. energy: 2.461 local terms energy: -424.119508 where: bonds (distance) C4'-P energy: -71.543 bonds (distance) P-C4' energy: -84.821 flat angles C4'-P-C4' energy: -89.419 flat angles P-C4'-P energy: -62.332 tors. eta vs tors. theta energy: -116.003 Dist. restrs. and SS energy: 6.120 (S_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: 240 Temperature: 1.100000 Total energy: -1448.792806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.792806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.666179 (E_RNA) where: Base-Base interactions energy: -1043.561 where: short stacking energy: -408.030 Base-Backbone interact. energy: 2.339 local terms energy: -419.443589 where: bonds (distance) C4'-P energy: -80.321 bonds (distance) P-C4' energy: -78.635 flat angles C4'-P-C4' energy: -87.655 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -117.240 Dist. restrs. and SS energy: 11.873 (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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1455.373517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.373517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.282584 (E_RNA) where: Base-Base interactions energy: -1062.416 where: short stacking energy: -408.445 Base-Backbone interact. energy: -2.808 local terms energy: -403.058115 where: bonds (distance) C4'-P energy: -71.985 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -81.291 flat angles P-C4'-P energy: -61.172 tors. eta vs tors. theta energy: -113.208 Dist. restrs. and SS energy: 12.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1325.573078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.573078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.863516 (E_RNA) where: Base-Base interactions energy: -980.173 where: short stacking energy: -368.259 Base-Backbone interact. energy: 6.551 local terms energy: -364.241931 where: bonds (distance) C4'-P energy: -72.097 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -83.286 flat angles P-C4'-P energy: -55.856 tors. eta vs tors. theta energy: -95.371 Dist. restrs. and SS energy: 12.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1303.666338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.666338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.356793 (E_RNA) where: Base-Base interactions energy: -920.993 where: short stacking energy: -377.300 Base-Backbone interact. energy: -0.310 local terms energy: -395.054027 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -75.246 flat angles C4'-P-C4' energy: -79.606 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -102.387 Dist. restrs. and SS energy: 12.690 (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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1257.802719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.802719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.631466 (E_RNA) where: Base-Base interactions energy: -946.550 where: short stacking energy: -383.574 Base-Backbone interact. energy: -1.568 local terms energy: -334.513208 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -58.082 tors. eta vs tors. theta energy: -95.356 Dist. restrs. and SS energy: 24.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1192.173456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.173456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.647996 (E_RNA) where: Base-Base interactions energy: -898.780 where: short stacking energy: -346.729 Base-Backbone interact. energy: 1.671 local terms energy: -310.539495 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: 15.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1627.505333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.505333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.378850 (E_RNA) where: Base-Base interactions energy: -1180.999 where: short stacking energy: -472.331 Base-Backbone interact. energy: -0.842 local terms energy: -451.537752 where: bonds (distance) C4'-P energy: -66.829 bonds (distance) P-C4' energy: -87.704 flat angles C4'-P-C4' energy: -100.862 flat angles P-C4'-P energy: -69.625 tors. eta vs tors. theta energy: -126.518 Dist. restrs. and SS energy: 5.874 (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: 241 Temperature: 0.950000 Total energy: -1542.251558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.251558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.721141 (E_RNA) where: Base-Base interactions energy: -1128.075 where: short stacking energy: -458.981 Base-Backbone interact. energy: -4.263 local terms energy: -426.382910 where: bonds (distance) C4'-P energy: -84.810 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -78.071 flat angles P-C4'-P energy: -66.352 tors. eta vs tors. theta energy: -125.882 Dist. restrs. and SS energy: 16.470 (S_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: 241 Temperature: 1.000000 Total energy: -1557.202682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.202682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.466490 (E_RNA) where: Base-Base interactions energy: -1115.271 where: short stacking energy: -445.372 Base-Backbone interact. energy: -1.415 local terms energy: -444.780068 where: bonds (distance) C4'-P energy: -80.731 bonds (distance) P-C4' energy: -81.996 flat angles C4'-P-C4' energy: -98.477 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -119.978 Dist. restrs. and SS energy: 4.264 (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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1508.184461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.184461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.161543 (E_RNA) where: Base-Base interactions energy: -1105.674 where: short stacking energy: -452.090 Base-Backbone interact. energy: 5.811 local terms energy: -428.299059 where: bonds (distance) C4'-P energy: -81.703 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -89.779 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -122.668 Dist. restrs. and SS energy: 19.977 (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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1479.134655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.134655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.539514 (E_RNA) where: Base-Base interactions energy: -1072.868 where: short stacking energy: -442.131 Base-Backbone interact. energy: -1.418 local terms energy: -410.253467 where: bonds (distance) C4'-P energy: -72.889 bonds (distance) P-C4' energy: -70.360 flat angles C4'-P-C4' energy: -87.564 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -128.912 Dist. restrs. and SS energy: 5.405 (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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1438.096060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.096060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.490518 (E_RNA) where: Base-Base interactions energy: -1043.780 where: short stacking energy: -404.598 Base-Backbone interact. energy: -1.358 local terms energy: -405.352624 where: bonds (distance) C4'-P energy: -69.997 bonds (distance) P-C4' energy: -83.101 flat angles C4'-P-C4' energy: -89.262 flat angles P-C4'-P energy: -59.893 tors. eta vs tors. theta energy: -103.100 Dist. restrs. and SS energy: 12.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1337.238942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.238942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.624787 (E_RNA) where: Base-Base interactions energy: -980.068 where: short stacking energy: -393.839 Base-Backbone interact. energy: 0.124 local terms energy: -380.681148 where: bonds (distance) C4'-P energy: -79.717 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: 23.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1291.610822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.610822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.781511 (E_RNA) where: Base-Base interactions energy: -939.579 where: short stacking energy: -378.553 Base-Backbone interact. energy: 0.297 local terms energy: -373.499533 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -90.324 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -105.251 Dist. restrs. and SS energy: 21.171 (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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1189.102928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.102928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.827255 (E_RNA) where: Base-Base interactions energy: -859.640 where: short stacking energy: -330.519 Base-Backbone interact. energy: -1.782 local terms energy: -352.404938 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -70.062 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -94.833 Dist. restrs. and SS energy: 24.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1170.484420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.484420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.044081 (E_RNA) where: Base-Base interactions energy: -853.835 where: short stacking energy: -338.606 Base-Backbone interact. energy: -0.557 local terms energy: -340.652244 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -84.004 Dist. restrs. and SS energy: 24.560 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1631.911367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.911367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.954649 (E_RNA) where: Base-Base interactions energy: -1181.689 where: short stacking energy: -474.445 Base-Backbone interact. energy: 1.952 local terms energy: -457.217869 where: bonds (distance) C4'-P energy: -78.763 bonds (distance) P-C4' energy: -78.311 flat angles C4'-P-C4' energy: -96.056 flat angles P-C4'-P energy: -73.251 tors. eta vs tors. theta energy: -130.838 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1556.461946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.461946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.400331 (E_RNA) where: Base-Base interactions energy: -1123.094 where: short stacking energy: -461.965 Base-Backbone interact. energy: -1.575 local terms energy: -443.731268 where: bonds (distance) C4'-P energy: -75.644 bonds (distance) P-C4' energy: -89.028 flat angles C4'-P-C4' energy: -86.889 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -125.950 Dist. restrs. and SS energy: 11.938 (S_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: 242 Temperature: 1.000000 Total energy: -1521.156188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.156188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.200450 (E_RNA) where: Base-Base interactions energy: -1076.003 where: short stacking energy: -453.483 Base-Backbone interact. energy: -0.106 local terms energy: -454.091656 where: bonds (distance) C4'-P energy: -79.244 bonds (distance) P-C4' energy: -86.963 flat angles C4'-P-C4' energy: -92.829 flat angles P-C4'-P energy: -65.708 tors. eta vs tors. theta energy: -129.348 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1476.819174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.819174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.781716 (E_RNA) where: Base-Base interactions energy: -1066.517 where: short stacking energy: -435.262 Base-Backbone interact. energy: -2.139 local terms energy: -427.125901 where: bonds (distance) C4'-P energy: -79.198 bonds (distance) P-C4' energy: -76.028 flat angles C4'-P-C4' energy: -88.294 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -120.591 Dist. restrs. and SS energy: 18.963 (S_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: 242 Temperature: 1.100000 Total energy: -1469.956548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.956548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.221246 (E_RNA) where: Base-Base interactions energy: -1055.045 where: short stacking energy: -435.148 Base-Backbone interact. energy: -1.687 local terms energy: -421.489534 where: bonds (distance) C4'-P energy: -73.121 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -94.953 flat angles P-C4'-P energy: -53.050 tors. eta vs tors. theta energy: -127.326 Dist. restrs. and SS energy: 8.265 (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: 242 Temperature: 1.150000 Total energy: -1425.771458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.771458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.991366 (E_RNA) where: Base-Base interactions energy: -1023.399 where: short stacking energy: -400.811 Base-Backbone interact. energy: -0.606 local terms energy: -421.986861 where: bonds (distance) C4'-P energy: -81.402 bonds (distance) P-C4' energy: -88.084 flat angles C4'-P-C4' energy: -90.099 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -109.084 Dist. restrs. and SS energy: 20.220 (S_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: 242 Temperature: 1.200000 Total energy: -1358.962258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.962258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.247015 (E_RNA) where: Base-Base interactions energy: -1008.819 where: short stacking energy: -392.863 Base-Backbone interact. energy: -0.696 local terms energy: -362.731652 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -107.297 Dist. restrs. and SS energy: 13.285 (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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1352.310684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.310684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.137661 (E_RNA) where: Base-Base interactions energy: -985.571 where: short stacking energy: -393.503 Base-Backbone interact. energy: -1.411 local terms energy: -373.155390 where: bonds (distance) C4'-P energy: -70.914 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -88.096 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -103.710 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1214.370133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.370133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.833104 (E_RNA) where: Base-Base interactions energy: -897.446 where: short stacking energy: -366.658 Base-Backbone interact. energy: -0.290 local terms energy: -337.096791 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -77.103 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 20.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1174.932171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.932171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.075744 (E_RNA) where: Base-Base interactions energy: -839.947 where: short stacking energy: -323.720 Base-Backbone interact. energy: 0.174 local terms energy: -352.303312 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -86.851 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1628.509303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.509303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.121604 (E_RNA) where: Base-Base interactions energy: -1173.245 where: short stacking energy: -464.233 Base-Backbone interact. energy: -3.880 local terms energy: -456.996807 where: bonds (distance) C4'-P energy: -83.541 bonds (distance) P-C4' energy: -81.443 flat angles C4'-P-C4' energy: -99.517 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -126.778 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1556.683280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.683280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.830007 (E_RNA) where: Base-Base interactions energy: -1126.849 where: short stacking energy: -450.617 Base-Backbone interact. energy: 1.048 local terms energy: -439.029597 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -72.294 flat angles C4'-P-C4' energy: -101.977 flat angles P-C4'-P energy: -72.326 tors. eta vs tors. theta energy: -125.732 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1526.533434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.533434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.285853 (E_RNA) where: Base-Base interactions energy: -1086.240 where: short stacking energy: -452.896 Base-Backbone interact. energy: -2.268 local terms energy: -451.778500 where: bonds (distance) C4'-P energy: -71.040 bonds (distance) P-C4' energy: -83.818 flat angles C4'-P-C4' energy: -102.963 flat angles P-C4'-P energy: -66.956 tors. eta vs tors. theta energy: -127.000 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1490.730162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.730162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.204021 (E_RNA) where: Base-Base interactions energy: -1072.246 where: short stacking energy: -438.092 Base-Backbone interact. energy: -1.263 local terms energy: -424.694634 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -75.082 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -69.556 tors. eta vs tors. theta energy: -114.523 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1454.938642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.938642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.886921 (E_RNA) where: Base-Base interactions energy: -1064.377 where: short stacking energy: -427.588 Base-Backbone interact. energy: -0.520 local terms energy: -412.989875 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -82.695 flat angles C4'-P-C4' energy: -94.544 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -118.046 Dist. restrs. and SS energy: 22.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1422.603305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.603305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.263371 (E_RNA) where: Base-Base interactions energy: -1030.950 where: short stacking energy: -428.709 Base-Backbone interact. energy: -1.293 local terms energy: -410.020564 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -76.987 flat angles C4'-P-C4' energy: -94.873 flat angles P-C4'-P energy: -61.957 tors. eta vs tors. theta energy: -113.360 Dist. restrs. and SS energy: 19.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1413.487877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.487877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.205696 (E_RNA) where: Base-Base interactions energy: -1024.217 where: short stacking energy: -412.730 Base-Backbone interact. energy: 0.112 local terms energy: -401.100024 where: bonds (distance) C4'-P energy: -76.387 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -84.257 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -113.632 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1310.243126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.243126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.341064 (E_RNA) where: Base-Base interactions energy: -958.368 where: short stacking energy: -408.250 Base-Backbone interact. energy: -1.174 local terms energy: -362.798156 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -79.937 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -115.668 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1214.814448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.814448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.438153 (E_RNA) where: Base-Base interactions energy: -847.292 where: short stacking energy: -348.739 Base-Backbone interact. energy: -1.206 local terms energy: -392.939677 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -75.968 flat angles C4'-P-C4' energy: -84.078 flat angles P-C4'-P energy: -61.489 tors. eta vs tors. theta energy: -102.258 Dist. restrs. and SS energy: 26.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1185.002694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.002694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.731217 (E_RNA) where: Base-Base interactions energy: -868.029 where: short stacking energy: -335.899 Base-Backbone interact. energy: 1.304 local terms energy: -342.005838 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -72.301 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -85.707 Dist. restrs. and SS energy: 23.729 (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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1635.404116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.404116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.903166 (E_RNA) where: Base-Base interactions energy: -1164.823 where: short stacking energy: -470.123 Base-Backbone interact. energy: -2.719 local terms energy: -473.361042 where: bonds (distance) C4'-P energy: -94.784 bonds (distance) P-C4' energy: -81.962 flat angles C4'-P-C4' energy: -99.478 flat angles P-C4'-P energy: -66.027 tors. eta vs tors. theta energy: -131.111 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: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1580.369653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.369653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.651975 (E_RNA) where: Base-Base interactions energy: -1128.354 where: short stacking energy: -467.012 Base-Backbone interact. energy: -2.061 local terms energy: -462.237020 where: bonds (distance) C4'-P energy: -87.188 bonds (distance) P-C4' energy: -83.970 flat angles C4'-P-C4' energy: -94.035 flat angles P-C4'-P energy: -62.286 tors. eta vs tors. theta energy: -134.759 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1527.780425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.780425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.775452 (E_RNA) where: Base-Base interactions energy: -1104.074 where: short stacking energy: -436.329 Base-Backbone interact. energy: -1.622 local terms energy: -427.079386 where: bonds (distance) C4'-P energy: -73.832 bonds (distance) P-C4' energy: -89.192 flat angles C4'-P-C4' energy: -92.399 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -118.395 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1484.703863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.703863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.269822 (E_RNA) where: Base-Base interactions energy: -1069.779 where: short stacking energy: -448.352 Base-Backbone interact. energy: -2.198 local terms energy: -427.293153 where: bonds (distance) C4'-P energy: -68.660 bonds (distance) P-C4' energy: -81.996 flat angles C4'-P-C4' energy: -89.864 flat angles P-C4'-P energy: -65.631 tors. eta vs tors. theta energy: -121.142 Dist. restrs. and SS energy: 14.566 (S_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: 244 Temperature: 1.100000 Total energy: -1484.188372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.188372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.467804 (E_RNA) where: Base-Base interactions energy: -1084.041 where: short stacking energy: -433.713 Base-Backbone interact. energy: -1.268 local terms energy: -413.158513 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -79.442 flat angles C4'-P-C4' energy: -86.979 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -120.050 Dist. restrs. and SS energy: 14.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1424.890126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.890126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.923928 (E_RNA) where: Base-Base interactions energy: -1038.448 where: short stacking energy: -418.916 Base-Backbone interact. energy: 1.018 local terms energy: -406.493252 where: bonds (distance) C4'-P energy: -61.808 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -85.836 flat angles P-C4'-P energy: -61.257 tors. eta vs tors. theta energy: -124.934 Dist. restrs. and SS energy: 19.034 (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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1354.746005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.746005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.269687 (E_RNA) where: Base-Base interactions energy: -997.035 where: short stacking energy: -390.590 Base-Backbone interact. energy: -2.768 local terms energy: -368.466335 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -78.096 flat angles C4'-P-C4' energy: -73.518 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -108.764 Dist. restrs. and SS energy: 13.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1298.836033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.836033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.441993 (E_RNA) where: Base-Base interactions energy: -931.330 where: short stacking energy: -372.121 Base-Backbone interact. energy: -0.654 local terms energy: -377.457605 where: bonds (distance) C4'-P energy: -73.391 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -87.332 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1213.673370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.673370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.360162 (E_RNA) where: Base-Base interactions energy: -858.274 where: short stacking energy: -355.105 Base-Backbone interact. energy: -2.317 local terms energy: -379.769705 where: bonds (distance) C4'-P energy: -75.919 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -81.562 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -104.312 Dist. restrs. and SS energy: 26.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1186.844154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.844154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.812461 (E_RNA) where: Base-Base interactions energy: -853.945 where: short stacking energy: -348.444 Base-Backbone interact. energy: -1.973 local terms energy: -349.895130 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -63.158 flat angles C4'-P-C4' energy: -79.440 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -90.321 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1639.244254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.244254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.182059 (E_RNA) where: Base-Base interactions energy: -1175.599 where: short stacking energy: -478.441 Base-Backbone interact. energy: 4.970 local terms energy: -472.552882 where: bonds (distance) C4'-P energy: -84.180 bonds (distance) P-C4' energy: -83.461 flat angles C4'-P-C4' energy: -100.417 flat angles P-C4'-P energy: -70.597 tors. eta vs tors. theta energy: -133.899 Dist. restrs. and SS energy: 3.938 (S_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: 245 Temperature: 0.950000 Total energy: -1564.631552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.631552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.642328 (E_RNA) where: Base-Base interactions energy: -1122.073 where: short stacking energy: -461.832 Base-Backbone interact. energy: -3.021 local terms energy: -449.548738 where: bonds (distance) C4'-P energy: -78.684 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -63.961 tors. eta vs tors. theta energy: -128.768 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1550.838816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.838816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.877917 (E_RNA) where: Base-Base interactions energy: -1126.796 where: short stacking energy: -434.104 Base-Backbone interact. energy: -0.808 local terms energy: -430.273589 where: bonds (distance) C4'-P energy: -72.915 bonds (distance) P-C4' energy: -87.890 flat angles C4'-P-C4' energy: -88.322 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -116.904 Dist. restrs. and SS energy: 7.039 (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: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1500.872636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.872636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.787169 (E_RNA) where: Base-Base interactions energy: -1091.562 where: short stacking energy: -432.600 Base-Backbone interact. energy: -2.329 local terms energy: -421.896268 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -78.600 flat angles C4'-P-C4' energy: -90.191 flat angles P-C4'-P energy: -60.977 tors. eta vs tors. theta energy: -115.504 Dist. restrs. and SS energy: 14.915 (S_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: 245 Temperature: 1.100000 Total energy: -1487.382077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.382077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.040334 (E_RNA) where: Base-Base interactions energy: -1077.039 where: short stacking energy: -440.489 Base-Backbone interact. energy: -1.940 local terms energy: -424.061986 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -81.597 flat angles C4'-P-C4' energy: -99.304 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -129.740 Dist. restrs. and SS energy: 15.658 (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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1406.741650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.741650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.589362 (E_RNA) where: Base-Base interactions energy: -1033.989 where: short stacking energy: -400.320 Base-Backbone interact. energy: -1.214 local terms energy: -387.386595 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -89.902 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -108.409 Dist. restrs. and SS energy: 15.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1370.934306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.934306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.572723 (E_RNA) where: Base-Base interactions energy: -1006.766 where: short stacking energy: -407.205 Base-Backbone interact. energy: -2.238 local terms energy: -380.568929 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -112.256 Dist. restrs. and SS energy: 18.638 (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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1338.935285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.935285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.570214 (E_RNA) where: Base-Base interactions energy: -974.135 where: short stacking energy: -385.247 Base-Backbone interact. energy: 0.969 local terms energy: -372.404815 where: bonds (distance) C4'-P energy: -68.421 bonds (distance) P-C4' energy: -79.982 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -97.282 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1212.278883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.278883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.781773 (E_RNA) where: Base-Base interactions energy: -891.250 where: short stacking energy: -356.440 Base-Backbone interact. energy: -1.283 local terms energy: -340.248806 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: 20.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1160.620153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.620153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.920830 (E_RNA) where: Base-Base interactions energy: -856.137 where: short stacking energy: -338.387 Base-Backbone interact. energy: -0.411 local terms energy: -329.372898 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -87.421 Dist. restrs. and SS energy: 25.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1636.601010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.601010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.236034 (E_RNA) where: Base-Base interactions energy: -1175.876 where: short stacking energy: -480.121 Base-Backbone interact. energy: 1.425 local terms energy: -465.784939 where: bonds (distance) C4'-P energy: -79.947 bonds (distance) P-C4' energy: -84.700 flat angles C4'-P-C4' energy: -100.847 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -139.553 Dist. restrs. and SS energy: 3.635 (S_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: 246 Temperature: 0.950000 Total energy: -1566.222855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.222855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.567423 (E_RNA) where: Base-Base interactions energy: -1146.583 where: short stacking energy: -470.537 Base-Backbone interact. energy: -0.183 local terms energy: -430.801890 where: bonds (distance) C4'-P energy: -74.920 bonds (distance) P-C4' energy: -74.682 flat angles C4'-P-C4' energy: -80.746 flat angles P-C4'-P energy: -73.051 tors. eta vs tors. theta energy: -127.402 Dist. restrs. and SS energy: 11.345 (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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1562.230827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.230827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.972561 (E_RNA) where: Base-Base interactions energy: -1133.023 where: short stacking energy: -457.175 Base-Backbone interact. energy: -1.037 local terms energy: -435.912621 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -85.324 flat angles C4'-P-C4' energy: -92.486 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -128.416 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1494.621912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.621912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.670420 (E_RNA) where: Base-Base interactions energy: -1080.620 where: short stacking energy: -442.245 Base-Backbone interact. energy: 0.315 local terms energy: -429.365405 where: bonds (distance) C4'-P energy: -74.073 bonds (distance) P-C4' energy: -75.740 flat angles C4'-P-C4' energy: -89.024 flat angles P-C4'-P energy: -61.784 tors. eta vs tors. theta energy: -128.744 Dist. restrs. and SS energy: 15.049 (S_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: 246 Temperature: 1.100000 Total energy: -1479.613409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.613409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.098685 (E_RNA) where: Base-Base interactions energy: -1077.696 where: short stacking energy: -445.555 Base-Backbone interact. energy: -0.680 local terms energy: -415.722714 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -91.038 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -125.402 Dist. restrs. and SS energy: 14.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1394.081024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.081024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.740665 (E_RNA) where: Base-Base interactions energy: -1025.868 where: short stacking energy: -407.960 Base-Backbone interact. energy: -3.075 local terms energy: -383.797598 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -93.366 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -108.780 Dist. restrs. and SS energy: 18.660 (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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1383.271491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.271491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.434554 (E_RNA) where: Base-Base interactions energy: -1024.605 where: short stacking energy: -399.271 Base-Backbone interact. energy: -1.195 local terms energy: -380.634535 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -115.307 Dist. restrs. and SS energy: 23.163 (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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1304.010306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.010306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.878245 (E_RNA) where: Base-Base interactions energy: -939.136 where: short stacking energy: -388.494 Base-Backbone interact. energy: -0.143 local terms energy: -377.599209 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -86.565 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -102.121 Dist. restrs. and SS energy: 12.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1239.502476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.502476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.901887 (E_RNA) where: Base-Base interactions energy: -860.056 where: short stacking energy: -336.036 Base-Backbone interact. energy: 1.365 local terms energy: -395.211010 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -82.884 flat angles C4'-P-C4' energy: -92.364 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -103.728 Dist. restrs. and SS energy: 14.399 (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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1169.334837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.334837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.970594 (E_RNA) where: Base-Base interactions energy: -877.760 where: short stacking energy: -335.848 Base-Backbone interact. energy: 5.303 local terms energy: -328.513759 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -80.056 Dist. restrs. and SS energy: 31.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1610.308597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.308597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.995697 (E_RNA) where: Base-Base interactions energy: -1143.530 where: short stacking energy: -456.472 Base-Backbone interact. energy: -0.988 local terms energy: -471.477415 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -90.966 flat angles C4'-P-C4' energy: -94.454 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -139.766 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1600.050935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.050935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.602232 (E_RNA) where: Base-Base interactions energy: -1142.875 where: short stacking energy: -467.410 Base-Backbone interact. energy: 3.688 local terms energy: -467.415108 where: bonds (distance) C4'-P energy: -93.020 bonds (distance) P-C4' energy: -85.924 flat angles C4'-P-C4' energy: -98.025 flat angles P-C4'-P energy: -64.908 tors. eta vs tors. theta energy: -125.539 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1548.018276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.018276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.449033 (E_RNA) where: Base-Base interactions energy: -1112.409 where: short stacking energy: -454.638 Base-Backbone interact. energy: 0.313 local terms energy: -456.353088 where: bonds (distance) C4'-P energy: -88.470 bonds (distance) P-C4' energy: -75.627 flat angles C4'-P-C4' energy: -89.475 flat angles P-C4'-P energy: -74.781 tors. eta vs tors. theta energy: -128.000 Dist. restrs. and SS energy: 20.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1501.410297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.410297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.770697 (E_RNA) where: Base-Base interactions energy: -1082.133 where: short stacking energy: -459.885 Base-Backbone interact. energy: -0.616 local terms energy: -434.021729 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -76.041 flat angles C4'-P-C4' energy: -92.488 flat angles P-C4'-P energy: -67.252 tors. eta vs tors. theta energy: -126.156 Dist. restrs. and SS energy: 15.360 (S_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: 247 Temperature: 1.100000 Total energy: -1486.921672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.921672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.180325 (E_RNA) where: Base-Base interactions energy: -1074.377 where: short stacking energy: -434.540 Base-Backbone interact. energy: -1.852 local terms energy: -428.951308 where: bonds (distance) C4'-P energy: -83.946 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -89.356 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -129.060 Dist. restrs. and SS energy: 18.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1394.218616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.218616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.067840 (E_RNA) where: Base-Base interactions energy: -1003.813 where: short stacking energy: -389.065 Base-Backbone interact. energy: 2.569 local terms energy: -408.822856 where: bonds (distance) C4'-P energy: -77.550 bonds (distance) P-C4' energy: -77.825 flat angles C4'-P-C4' energy: -79.824 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -112.209 Dist. restrs. and SS energy: 15.849 (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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1387.776904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.776904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.613134 (E_RNA) where: Base-Base interactions energy: -995.943 where: short stacking energy: -399.734 Base-Backbone interact. energy: -2.337 local terms energy: -416.333162 where: bonds (distance) C4'-P energy: -75.078 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -91.096 flat angles P-C4'-P energy: -66.327 tors. eta vs tors. theta energy: -112.179 Dist. restrs. and SS energy: 26.836 (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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1305.661988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.661988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.707582 (E_RNA) where: Base-Base interactions energy: -947.642 where: short stacking energy: -399.135 Base-Backbone interact. energy: 0.190 local terms energy: -369.255485 where: bonds (distance) C4'-P energy: -76.642 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -97.794 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1268.774867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.774867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.005602 (E_RNA) where: Base-Base interactions energy: -938.327 where: short stacking energy: -378.494 Base-Backbone interact. energy: 2.298 local terms energy: -349.976634 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -55.735 tors. eta vs tors. theta energy: -93.922 Dist. restrs. and SS energy: 17.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1209.195890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.195890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.387711 (E_RNA) where: Base-Base interactions energy: -866.517 where: short stacking energy: -358.937 Base-Backbone interact. energy: -1.138 local terms energy: -356.732341 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -72.683 flat angles C4'-P-C4' energy: -77.181 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -97.269 Dist. restrs. and SS energy: 15.192 (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: 248 Temperature: 0.900000 Total energy: -1620.657281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.657281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.683356 (E_RNA) where: Base-Base interactions energy: -1163.111 where: short stacking energy: -463.941 Base-Backbone interact. energy: -2.513 local terms energy: -460.060031 where: bonds (distance) C4'-P energy: -81.874 bonds (distance) P-C4' energy: -80.772 flat angles C4'-P-C4' energy: -101.805 flat angles P-C4'-P energy: -66.249 tors. eta vs tors. theta energy: -129.360 Dist. restrs. and SS energy: 5.026 (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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1583.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.866980 (E_RNA) where: Base-Base interactions energy: -1144.406 where: short stacking energy: -459.303 Base-Backbone interact. energy: 0.462 local terms energy: -448.923091 where: bonds (distance) C4'-P energy: -85.283 bonds (distance) P-C4' energy: -88.559 flat angles C4'-P-C4' energy: -91.993 flat angles P-C4'-P energy: -64.318 tors. eta vs tors. theta energy: -118.771 Dist. restrs. and SS energy: 8.868 (S_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: 248 Temperature: 1.000000 Total energy: -1561.782130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.782130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.814012 (E_RNA) where: Base-Base interactions energy: -1130.703 where: short stacking energy: -462.717 Base-Backbone interact. energy: -1.976 local terms energy: -447.135152 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -87.466 flat angles C4'-P-C4' energy: -99.785 flat angles P-C4'-P energy: -57.846 tors. eta vs tors. theta energy: -128.646 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1501.275202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.275202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.368792 (E_RNA) where: Base-Base interactions energy: -1085.287 where: short stacking energy: -449.826 Base-Backbone interact. energy: -1.447 local terms energy: -430.634806 where: bonds (distance) C4'-P energy: -79.755 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -65.517 tors. eta vs tors. theta energy: -117.288 Dist. restrs. and SS energy: 16.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1473.791112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.791112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.581831 (E_RNA) where: Base-Base interactions energy: -1073.743 where: short stacking energy: -424.087 Base-Backbone interact. energy: 0.484 local terms energy: -416.322781 where: bonds (distance) C4'-P energy: -71.780 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -91.889 flat angles P-C4'-P energy: -67.341 tors. eta vs tors. theta energy: -119.573 Dist. restrs. and SS energy: 15.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1408.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.587591 (E_RNA) where: Base-Base interactions energy: -1010.472 where: short stacking energy: -393.822 Base-Backbone interact. energy: 3.814 local terms energy: -421.929492 where: bonds (distance) C4'-P energy: -74.920 bonds (distance) P-C4' energy: -85.607 flat angles C4'-P-C4' energy: -91.678 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -117.850 Dist. restrs. and SS energy: 19.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1361.540436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.540436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.380221 (E_RNA) where: Base-Base interactions energy: -1018.729 where: short stacking energy: -402.631 Base-Backbone interact. energy: -1.057 local terms energy: -364.593682 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -77.911 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -104.343 Dist. restrs. and SS energy: 22.840 (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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1291.189333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.189333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.552489 (E_RNA) where: Base-Base interactions energy: -947.034 where: short stacking energy: -372.909 Base-Backbone interact. energy: -1.276 local terms energy: -349.242285 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -82.053 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -96.133 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1246.912869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.912869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.996529 (E_RNA) where: Base-Base interactions energy: -904.537 where: short stacking energy: -365.274 Base-Backbone interact. energy: -1.066 local terms energy: -371.393752 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -58.423 tors. eta vs tors. theta energy: -95.866 Dist. restrs. and SS energy: 30.084 (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: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1169.715367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.715367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.243217 (E_RNA) where: Base-Base interactions energy: -844.952 where: short stacking energy: -333.062 Base-Backbone interact. energy: -4.519 local terms energy: -336.772020 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -80.047 Dist. restrs. and SS energy: 16.528 (S_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: 249 Temperature: 0.900000 Total energy: -1625.763355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.763355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.121566 (E_RNA) where: Base-Base interactions energy: -1145.160 where: short stacking energy: -466.145 Base-Backbone interact. energy: -1.656 local terms energy: -485.305209 where: bonds (distance) C4'-P energy: -93.624 bonds (distance) P-C4' energy: -99.645 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -62.846 tors. eta vs tors. theta energy: -135.165 Dist. restrs. and SS energy: 6.358 (S_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: 249 Temperature: 0.950000 Total energy: -1598.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.721551 (E_RNA) where: Base-Base interactions energy: -1164.687 where: short stacking energy: -468.619 Base-Backbone interact. energy: -0.688 local terms energy: -440.345780 where: bonds (distance) C4'-P energy: -73.182 bonds (distance) P-C4' energy: -82.991 flat angles C4'-P-C4' energy: -89.143 flat angles P-C4'-P energy: -62.337 tors. eta vs tors. theta energy: -132.693 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1516.124577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.124577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.257216 (E_RNA) where: Base-Base interactions energy: -1081.314 where: short stacking energy: -446.324 Base-Backbone interact. energy: -2.189 local terms energy: -446.753575 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -95.167 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -130.277 Dist. restrs. and SS energy: 14.133 (S_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: 249 Temperature: 1.050000 Total energy: -1525.715191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.715191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.371686 (E_RNA) where: Base-Base interactions energy: -1087.567 where: short stacking energy: -451.727 Base-Backbone interact. energy: 0.078 local terms energy: -458.882212 where: bonds (distance) C4'-P energy: -71.753 bonds (distance) P-C4' energy: -90.535 flat angles C4'-P-C4' energy: -101.353 flat angles P-C4'-P energy: -63.861 tors. eta vs tors. theta energy: -131.380 Dist. restrs. and SS energy: 20.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1455.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.007527 (E_RNA) where: Base-Base interactions energy: -1048.517 where: short stacking energy: -418.908 Base-Backbone interact. energy: 4.132 local terms energy: -423.622473 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -89.630 flat angles C4'-P-C4' energy: -92.781 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -123.586 Dist. restrs. and SS energy: 12.134 (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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1415.972986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.972986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.281829 (E_RNA) where: Base-Base interactions energy: -1028.557 where: short stacking energy: -427.039 Base-Backbone interact. energy: -1.844 local terms energy: -411.880090 where: bonds (distance) C4'-P energy: -74.249 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -90.466 flat angles P-C4'-P energy: -60.429 tors. eta vs tors. theta energy: -120.393 Dist. restrs. and SS energy: 26.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1387.395436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.395436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.685414 (E_RNA) where: Base-Base interactions energy: -1019.156 where: short stacking energy: -397.636 Base-Backbone interact. energy: 0.069 local terms energy: -387.598779 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -62.592 tors. eta vs tors. theta energy: -111.255 Dist. restrs. and SS energy: 19.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1316.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.357743 (E_RNA) where: Base-Base interactions energy: -949.485 where: short stacking energy: -381.352 Base-Backbone interact. energy: -3.450 local terms energy: -385.422787 where: bonds (distance) C4'-P energy: -77.585 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -86.471 flat angles P-C4'-P energy: -63.661 tors. eta vs tors. theta energy: -93.398 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1251.659682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.659682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.346626 (E_RNA) where: Base-Base interactions energy: -900.459 where: short stacking energy: -347.468 Base-Backbone interact. energy: 8.696 local terms energy: -374.584161 where: bonds (distance) C4'-P energy: -78.463 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -102.633 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1139.601848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.601848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.513914 (E_RNA) where: Base-Base interactions energy: -834.371 where: short stacking energy: -327.188 Base-Backbone interact. energy: -1.608 local terms energy: -333.534434 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -77.112 flat angles C4'-P-C4' energy: -70.691 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -83.654 Dist. restrs. and SS energy: 29.912 (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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1615.915036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.915036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.650632 (E_RNA) where: Base-Base interactions energy: -1163.497 where: short stacking energy: -478.956 Base-Backbone interact. energy: -0.338 local terms energy: -458.814846 where: bonds (distance) C4'-P energy: -86.605 bonds (distance) P-C4' energy: -81.225 flat angles C4'-P-C4' energy: -100.739 flat angles P-C4'-P energy: -63.991 tors. eta vs tors. theta energy: -126.255 Dist. restrs. and SS energy: 6.736 (S_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: 250 Temperature: 0.950000 Total energy: -1576.848003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.848003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.992764 (E_RNA) where: Base-Base interactions energy: -1112.611 where: short stacking energy: -451.707 Base-Backbone interact. energy: 1.549 local terms energy: -468.929820 where: bonds (distance) C4'-P energy: -88.453 bonds (distance) P-C4' energy: -90.668 flat angles C4'-P-C4' energy: -92.601 flat angles P-C4'-P energy: -70.726 tors. eta vs tors. theta energy: -126.482 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1537.319615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.319615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.414428 (E_RNA) where: Base-Base interactions energy: -1119.158 where: short stacking energy: -454.830 Base-Backbone interact. energy: 0.668 local terms energy: -435.924895 where: bonds (distance) C4'-P energy: -88.400 bonds (distance) P-C4' energy: -69.654 flat angles C4'-P-C4' energy: -93.249 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -131.241 Dist. restrs. and SS energy: 17.095 (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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1551.273868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.273868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.426489 (E_RNA) where: Base-Base interactions energy: -1116.175 where: short stacking energy: -440.423 Base-Backbone interact. energy: -1.915 local terms energy: -446.336717 where: bonds (distance) C4'-P energy: -74.387 bonds (distance) P-C4' energy: -82.000 flat angles C4'-P-C4' energy: -97.919 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -129.706 Dist. restrs. and SS energy: 13.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1439.686290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.686290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.310437 (E_RNA) where: Base-Base interactions energy: -1035.873 where: short stacking energy: -408.658 Base-Backbone interact. energy: 0.764 local terms energy: -419.201824 where: bonds (distance) C4'-P energy: -71.566 bonds (distance) P-C4' energy: -77.658 flat angles C4'-P-C4' energy: -87.402 flat angles P-C4'-P energy: -65.644 tors. eta vs tors. theta energy: -116.932 Dist. restrs. and SS energy: 14.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1393.330833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.330833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.382323 (E_RNA) where: Base-Base interactions energy: -989.825 where: short stacking energy: -414.065 Base-Backbone interact. energy: -2.533 local terms energy: -415.023509 where: bonds (distance) C4'-P energy: -83.902 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -89.843 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -114.469 Dist. restrs. and SS energy: 14.051 (S_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: 250 Temperature: 1.200000 Total energy: -1350.631725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.631725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.489729 (E_RNA) where: Base-Base interactions energy: -959.686 where: short stacking energy: -396.186 Base-Backbone interact. energy: 0.177 local terms energy: -400.980924 where: bonds (distance) C4'-P energy: -71.588 bonds (distance) P-C4' energy: -73.776 flat angles C4'-P-C4' energy: -77.013 flat angles P-C4'-P energy: -64.317 tors. eta vs tors. theta energy: -114.288 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: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1362.393413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.393413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.708669 (E_RNA) where: Base-Base interactions energy: -982.049 where: short stacking energy: -396.010 Base-Backbone interact. energy: -4.078 local terms energy: -388.581350 where: bonds (distance) C4'-P energy: -73.852 bonds (distance) P-C4' energy: -73.893 flat angles C4'-P-C4' energy: -82.213 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -107.197 Dist. restrs. and SS energy: 12.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1265.383383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.383383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.324975 (E_RNA) where: Base-Base interactions energy: -917.173 where: short stacking energy: -367.782 Base-Backbone interact. energy: -2.832 local terms energy: -360.320534 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -87.875 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -95.719 Dist. restrs. and SS energy: 14.942 (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: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1139.530332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.530332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.973089 (E_RNA) where: Base-Base interactions energy: -822.455 where: short stacking energy: -317.185 Base-Backbone interact. energy: 0.105 local terms energy: -333.622764 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: 16.443 (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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1617.837386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.837386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.185350 (E_RNA) where: Base-Base interactions energy: -1173.096 where: short stacking energy: -475.061 Base-Backbone interact. energy: 0.865 local terms energy: -454.953999 where: bonds (distance) C4'-P energy: -84.302 bonds (distance) P-C4' energy: -85.723 flat angles C4'-P-C4' energy: -93.902 flat angles P-C4'-P energy: -70.795 tors. eta vs tors. theta energy: -120.233 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1573.819999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.819999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.197483 (E_RNA) where: Base-Base interactions energy: -1124.907 where: short stacking energy: -457.670 Base-Backbone interact. energy: 1.135 local terms energy: -456.424915 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -85.582 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -64.141 tors. eta vs tors. theta energy: -132.680 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1539.001214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.001214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.956493 (E_RNA) where: Base-Base interactions energy: -1108.091 where: short stacking energy: -458.348 Base-Backbone interact. energy: -1.184 local terms energy: -446.681024 where: bonds (distance) C4'-P energy: -79.033 bonds (distance) P-C4' energy: -82.027 flat angles C4'-P-C4' energy: -92.054 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -126.520 Dist. restrs. and SS energy: 16.955 (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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1524.383730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.383730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.936134 (E_RNA) where: Base-Base interactions energy: -1093.044 where: short stacking energy: -440.959 Base-Backbone interact. energy: -0.083 local terms energy: -445.808558 where: bonds (distance) C4'-P energy: -76.311 bonds (distance) P-C4' energy: -78.204 flat angles C4'-P-C4' energy: -98.612 flat angles P-C4'-P energy: -63.145 tors. eta vs tors. theta energy: -129.537 Dist. restrs. and SS energy: 14.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1446.497872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.497872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.648363 (E_RNA) where: Base-Base interactions energy: -1066.583 where: short stacking energy: -416.424 Base-Backbone interact. energy: 3.105 local terms energy: -395.171014 where: bonds (distance) C4'-P energy: -66.342 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -86.126 flat angles P-C4'-P energy: -63.340 tors. eta vs tors. theta energy: -112.021 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1400.869848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.869848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.569204 (E_RNA) where: Base-Base interactions energy: -1013.952 where: short stacking energy: -415.503 Base-Backbone interact. energy: -3.373 local terms energy: -402.244253 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -88.864 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -112.247 Dist. restrs. and SS energy: 18.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1349.724860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.724860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.393252 (E_RNA) where: Base-Base interactions energy: -998.749 where: short stacking energy: -394.495 Base-Backbone interact. energy: -0.383 local terms energy: -365.260781 where: bonds (distance) C4'-P energy: -78.084 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -101.666 Dist. restrs. and SS energy: 14.668 (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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1322.872866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.872866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.110344 (E_RNA) where: Base-Base interactions energy: -962.433 where: short stacking energy: -381.853 Base-Backbone interact. energy: -2.157 local terms energy: -370.520703 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -88.473 flat angles P-C4'-P energy: -58.150 tors. eta vs tors. theta energy: -96.234 Dist. restrs. and SS energy: 12.237 (S_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: -1249.885502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.885502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.832572 (E_RNA) where: Base-Base interactions energy: -910.951 where: short stacking energy: -368.621 Base-Backbone interact. energy: 0.262 local terms energy: -357.144189 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -74.387 flat angles C4'-P-C4' energy: -70.678 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -94.742 Dist. restrs. and SS energy: 17.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1142.518299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.930026 (E_RNA) where: Base-Base interactions energy: -820.670 where: short stacking energy: -331.799 Base-Backbone interact. energy: 0.502 local terms energy: -340.762243 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: 18.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1619.314358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.314358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.550209 (E_RNA) where: Base-Base interactions energy: -1146.705 where: short stacking energy: -450.238 Base-Backbone interact. energy: -1.636 local terms energy: -479.208981 where: bonds (distance) C4'-P energy: -89.126 bonds (distance) P-C4' energy: -90.961 flat angles C4'-P-C4' energy: -102.267 flat angles P-C4'-P energy: -72.318 tors. eta vs tors. theta energy: -124.536 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1583.518390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.518390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.316678 (E_RNA) where: Base-Base interactions energy: -1125.411 where: short stacking energy: -461.422 Base-Backbone interact. energy: 0.929 local terms energy: -463.833870 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -84.562 flat angles C4'-P-C4' energy: -95.043 flat angles P-C4'-P energy: -69.803 tors. eta vs tors. theta energy: -134.723 Dist. restrs. and SS energy: 4.798 (S_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: 252 Temperature: 1.000000 Total energy: -1531.282724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.282724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.376424 (E_RNA) where: Base-Base interactions energy: -1094.720 where: short stacking energy: -451.686 Base-Backbone interact. energy: -0.492 local terms energy: -457.163649 where: bonds (distance) C4'-P energy: -83.348 bonds (distance) P-C4' energy: -86.801 flat angles C4'-P-C4' energy: -99.399 flat angles P-C4'-P energy: -64.711 tors. eta vs tors. theta energy: -122.905 Dist. restrs. and SS energy: 21.094 (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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1520.854942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.854942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.441206 (E_RNA) where: Base-Base interactions energy: -1091.101 where: short stacking energy: -461.764 Base-Backbone interact. energy: 0.367 local terms energy: -444.707332 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -92.993 flat angles P-C4'-P energy: -69.606 tors. eta vs tors. theta energy: -131.128 Dist. restrs. and SS energy: 14.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1461.700494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.700494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.069885 (E_RNA) where: Base-Base interactions energy: -1045.843 where: short stacking energy: -440.936 Base-Backbone interact. energy: -0.987 local terms energy: -431.240348 where: bonds (distance) C4'-P energy: -72.479 bonds (distance) P-C4' energy: -90.718 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -127.627 Dist. restrs. and SS energy: 16.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1418.575622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.575622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.461092 (E_RNA) where: Base-Base interactions energy: -1036.726 where: short stacking energy: -418.228 Base-Backbone interact. energy: -0.209 local terms energy: -396.525709 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -91.717 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -109.792 Dist. restrs. and SS energy: 14.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1370.971881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.971881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.725831 (E_RNA) where: Base-Base interactions energy: -1008.214 where: short stacking energy: -424.745 Base-Backbone interact. energy: -2.863 local terms energy: -379.648412 where: bonds (distance) C4'-P energy: -67.417 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -78.032 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -113.606 Dist. restrs. and SS energy: 19.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1336.042795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.042795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.176426 (E_RNA) where: Base-Base interactions energy: -988.591 where: short stacking energy: -383.897 Base-Backbone interact. energy: 2.919 local terms energy: -378.504405 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -81.160 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -111.654 Dist. restrs. and SS energy: 28.134 (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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1233.142130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.142130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.016585 (E_RNA) where: Base-Base interactions energy: -894.240 where: short stacking energy: -335.670 Base-Backbone interact. energy: -0.018 local terms energy: -355.759245 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -66.104 flat angles C4'-P-C4' energy: -74.588 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 16.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1197.090428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.090428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.438395 (E_RNA) where: Base-Base interactions energy: -877.980 where: short stacking energy: -334.992 Base-Backbone interact. energy: -1.859 local terms energy: -326.599929 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -82.712 Dist. restrs. and SS energy: 9.348 (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: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1611.095780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.095780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.584818 (E_RNA) where: Base-Base interactions energy: -1170.025 where: short stacking energy: -458.899 Base-Backbone interact. energy: -0.952 local terms energy: -446.607334 where: bonds (distance) C4'-P energy: -84.567 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -89.914 flat angles P-C4'-P energy: -66.525 tors. eta vs tors. theta energy: -124.659 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1576.923162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.923162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.034258 (E_RNA) where: Base-Base interactions energy: -1148.080 where: short stacking energy: -469.187 Base-Backbone interact. energy: -0.641 local terms energy: -442.313494 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -76.085 flat angles C4'-P-C4' energy: -96.801 flat angles P-C4'-P energy: -67.175 tors. eta vs tors. theta energy: -131.021 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1567.654984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.654984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.156493 (E_RNA) where: Base-Base interactions energy: -1138.813 where: short stacking energy: -468.901 Base-Backbone interact. energy: -0.639 local terms energy: -433.704571 where: bonds (distance) C4'-P energy: -72.551 bonds (distance) P-C4' energy: -81.186 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -65.736 tors. eta vs tors. theta energy: -124.355 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1510.942069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.942069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.625648 (E_RNA) where: Base-Base interactions energy: -1101.852 where: short stacking energy: -463.877 Base-Backbone interact. energy: -1.070 local terms energy: -425.703648 where: bonds (distance) C4'-P energy: -73.969 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -88.366 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -128.196 Dist. restrs. and SS energy: 17.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1444.331644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.331644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.650883 (E_RNA) where: Base-Base interactions energy: -1049.279 where: short stacking energy: -409.742 Base-Backbone interact. energy: -1.266 local terms energy: -413.105951 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -84.970 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -118.617 Dist. restrs. and SS energy: 19.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1435.410228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.410228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.491963 (E_RNA) where: Base-Base interactions energy: -1033.806 where: short stacking energy: -423.653 Base-Backbone interact. energy: -0.293 local terms energy: -416.392845 where: bonds (distance) C4'-P energy: -73.610 bonds (distance) P-C4' energy: -83.145 flat angles C4'-P-C4' energy: -100.584 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -112.975 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1373.311907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.311907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.781825 (E_RNA) where: Base-Base interactions energy: -998.648 where: short stacking energy: -403.842 Base-Backbone interact. energy: -0.993 local terms energy: -393.140440 where: bonds (distance) C4'-P energy: -70.497 bonds (distance) P-C4' energy: -69.504 flat angles C4'-P-C4' energy: -86.318 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -121.152 Dist. restrs. and SS energy: 19.470 (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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1286.967834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.967834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.855066 (E_RNA) where: Base-Base interactions energy: -929.064 where: short stacking energy: -374.666 Base-Backbone interact. energy: -2.788 local terms energy: -374.003724 where: bonds (distance) C4'-P energy: -74.286 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -84.619 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -97.119 Dist. restrs. and SS energy: 18.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1283.749833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.749833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.667992 (E_RNA) where: Base-Base interactions energy: -939.061 where: short stacking energy: -371.293 Base-Backbone interact. energy: -1.053 local terms energy: -365.553183 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -70.638 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -56.690 tors. eta vs tors. theta energy: -105.877 Dist. restrs. and SS energy: 21.918 (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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1191.870466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.870466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.593691 (E_RNA) where: Base-Base interactions energy: -877.209 where: short stacking energy: -365.432 Base-Backbone interact. energy: -2.319 local terms energy: -328.065672 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -90.939 Dist. restrs. and SS energy: 15.723 (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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1610.264268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.264268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.305955 (E_RNA) where: Base-Base interactions energy: -1172.478 where: short stacking energy: -470.529 Base-Backbone interact. energy: 0.146 local terms energy: -446.973333 where: bonds (distance) C4'-P energy: -82.683 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -100.794 flat angles P-C4'-P energy: -62.053 tors. eta vs tors. theta energy: -119.436 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1575.182121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.182121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.449358 (E_RNA) where: Base-Base interactions energy: -1129.409 where: short stacking energy: -462.823 Base-Backbone interact. energy: 1.314 local terms energy: -464.354864 where: bonds (distance) C4'-P energy: -82.783 bonds (distance) P-C4' energy: -85.488 flat angles C4'-P-C4' energy: -94.199 flat angles P-C4'-P energy: -69.064 tors. eta vs tors. theta energy: -132.821 Dist. restrs. and SS energy: 17.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1543.960940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.960940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.684731 (E_RNA) where: Base-Base interactions energy: -1113.539 where: short stacking energy: -450.831 Base-Backbone interact. energy: -3.647 local terms energy: -431.499447 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -83.370 flat angles C4'-P-C4' energy: -88.985 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -131.375 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1499.001894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.001894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.487185 (E_RNA) where: Base-Base interactions energy: -1061.076 where: short stacking energy: -433.334 Base-Backbone interact. energy: 1.377 local terms energy: -450.788107 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -82.964 flat angles C4'-P-C4' energy: -97.049 flat angles P-C4'-P energy: -70.517 tors. eta vs tors. theta energy: -127.750 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1433.883610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.883610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.610509 (E_RNA) where: Base-Base interactions energy: -1029.046 where: short stacking energy: -411.970 Base-Backbone interact. energy: -2.558 local terms energy: -426.006676 where: bonds (distance) C4'-P energy: -79.218 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -93.972 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -117.356 Dist. restrs. and SS energy: 23.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1417.935774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.935774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.804693 (E_RNA) where: Base-Base interactions energy: -1043.731 where: short stacking energy: -433.754 Base-Backbone interact. energy: 3.895 local terms energy: -390.968825 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -65.354 flat angles C4'-P-C4' energy: -80.590 flat angles P-C4'-P energy: -59.095 tors. eta vs tors. theta energy: -122.054 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1369.073185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.073185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.237930 (E_RNA) where: Base-Base interactions energy: -994.392 where: short stacking energy: -405.951 Base-Backbone interact. energy: -1.449 local terms energy: -383.397059 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -73.570 flat angles C4'-P-C4' energy: -84.055 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -105.523 Dist. restrs. and SS energy: 10.165 (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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1308.023604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.023604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.207028 (E_RNA) where: Base-Base interactions energy: -953.816 where: short stacking energy: -381.440 Base-Backbone interact. energy: 0.209 local terms energy: -373.599539 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -62.540 tors. eta vs tors. theta energy: -98.962 Dist. restrs. and SS energy: 19.183 (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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1281.497153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.497153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.779186 (E_RNA) where: Base-Base interactions energy: -942.838 where: short stacking energy: -374.729 Base-Backbone interact. energy: -1.227 local terms energy: -351.714091 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -77.263 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -90.792 Dist. restrs. and SS energy: 14.282 (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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1243.722169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.722169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.404974 (E_RNA) where: Base-Base interactions energy: -907.011 where: short stacking energy: -369.353 Base-Backbone interact. energy: -0.497 local terms energy: -351.897574 where: bonds (distance) C4'-P energy: -69.946 bonds (distance) P-C4' energy: -68.340 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1605.027687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.027687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.173109 (E_RNA) where: Base-Base interactions energy: -1144.007 where: short stacking energy: -468.498 Base-Backbone interact. energy: -0.967 local terms energy: -468.199355 where: bonds (distance) C4'-P energy: -88.643 bonds (distance) P-C4' energy: -90.844 flat angles C4'-P-C4' energy: -95.115 flat angles P-C4'-P energy: -71.363 tors. eta vs tors. theta energy: -122.235 Dist. restrs. and SS energy: 8.145 (S_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: 255 Temperature: 0.950000 Total energy: -1600.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.049709 (E_RNA) where: Base-Base interactions energy: -1154.288 where: short stacking energy: -460.627 Base-Backbone interact. energy: 0.261 local terms energy: -457.022306 where: bonds (distance) C4'-P energy: -86.886 bonds (distance) P-C4' energy: -82.518 flat angles C4'-P-C4' energy: -88.386 flat angles P-C4'-P energy: -61.474 tors. eta vs tors. theta energy: -137.758 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1559.183329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.183329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.864088 (E_RNA) where: Base-Base interactions energy: -1118.403 where: short stacking energy: -450.028 Base-Backbone interact. energy: -4.520 local terms energy: -441.940240 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -94.356 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -127.632 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1538.570988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.570988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.607862 (E_RNA) where: Base-Base interactions energy: -1106.438 where: short stacking energy: -459.438 Base-Backbone interact. energy: -0.474 local terms energy: -439.695914 where: bonds (distance) C4'-P energy: -79.361 bonds (distance) P-C4' energy: -79.848 flat angles C4'-P-C4' energy: -94.194 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -125.764 Dist. restrs. and SS energy: 8.037 (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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1461.647295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.647295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.894371 (E_RNA) where: Base-Base interactions energy: -1049.511 where: short stacking energy: -428.581 Base-Backbone interact. energy: 1.541 local terms energy: -431.924507 where: bonds (distance) C4'-P energy: -84.748 bonds (distance) P-C4' energy: -85.027 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -63.097 tors. eta vs tors. theta energy: -117.813 Dist. restrs. and SS energy: 18.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1438.115273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.115273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.221554 (E_RNA) where: Base-Base interactions energy: -1020.468 where: short stacking energy: -423.487 Base-Backbone interact. energy: -1.074 local terms energy: -431.678961 where: bonds (distance) C4'-P energy: -79.969 bonds (distance) P-C4' energy: -86.799 flat angles C4'-P-C4' energy: -82.877 flat angles P-C4'-P energy: -64.964 tors. eta vs tors. theta energy: -117.071 Dist. restrs. and SS energy: 15.106 (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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1386.674194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.674194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.207667 (E_RNA) where: Base-Base interactions energy: -1001.879 where: short stacking energy: -401.921 Base-Backbone interact. energy: 0.326 local terms energy: -397.654041 where: bonds (distance) C4'-P energy: -74.149 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -90.123 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -103.774 Dist. restrs. and SS energy: 12.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1293.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.412607 (E_RNA) where: Base-Base interactions energy: -929.212 where: short stacking energy: -386.711 Base-Backbone interact. energy: -1.256 local terms energy: -378.945349 where: bonds (distance) C4'-P energy: -66.869 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -100.985 Dist. restrs. and SS energy: 15.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1258.714049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.714049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.619677 (E_RNA) where: Base-Base interactions energy: -903.133 where: short stacking energy: -350.878 Base-Backbone interact. energy: 0.198 local terms energy: -372.685191 where: bonds (distance) C4'-P energy: -77.421 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -87.398 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -107.873 Dist. restrs. and SS energy: 16.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1226.557765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.557765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.108165 (E_RNA) where: Base-Base interactions energy: -918.883 where: short stacking energy: -355.603 Base-Backbone interact. energy: 0.905 local terms energy: -323.129891 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -95.553 Dist. restrs. and SS energy: 14.550 (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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1627.997252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.997252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.391385 (E_RNA) where: Base-Base interactions energy: -1177.036 where: short stacking energy: -469.733 Base-Backbone interact. energy: -1.890 local terms energy: -454.466091 where: bonds (distance) C4'-P energy: -87.144 bonds (distance) P-C4' energy: -85.027 flat angles C4'-P-C4' energy: -99.713 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -123.287 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1579.510382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.510382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.776236 (E_RNA) where: Base-Base interactions energy: -1127.105 where: short stacking energy: -455.079 Base-Backbone interact. energy: -0.891 local terms energy: -460.780175 where: bonds (distance) C4'-P energy: -90.719 bonds (distance) P-C4' energy: -82.141 flat angles C4'-P-C4' energy: -92.459 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -135.472 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1562.236559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.236559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.443117 (E_RNA) where: Base-Base interactions energy: -1119.655 where: short stacking energy: -460.431 Base-Backbone interact. energy: -4.375 local terms energy: -443.412946 where: bonds (distance) C4'-P energy: -73.190 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -94.884 flat angles P-C4'-P energy: -61.513 tors. eta vs tors. theta energy: -138.802 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1503.461045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.461045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.191780 (E_RNA) where: Base-Base interactions energy: -1097.902 where: short stacking energy: -455.568 Base-Backbone interact. energy: 0.410 local terms energy: -414.700537 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -90.241 flat angles P-C4'-P energy: -67.832 tors. eta vs tors. theta energy: -124.683 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: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1435.401536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.401536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.675390 (E_RNA) where: Base-Base interactions energy: -1032.097 where: short stacking energy: -426.182 Base-Backbone interact. energy: -3.246 local terms energy: -413.332252 where: bonds (distance) C4'-P energy: -77.519 bonds (distance) P-C4' energy: -75.578 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -114.692 Dist. restrs. and SS energy: 13.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1398.840849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.840849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.940644 (E_RNA) where: Base-Base interactions energy: -1043.954 where: short stacking energy: -437.321 Base-Backbone interact. energy: 2.185 local terms energy: -375.172198 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -70.372 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -120.964 Dist. restrs. and SS energy: 18.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1374.894590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.894590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.876067 (E_RNA) where: Base-Base interactions energy: -1005.308 where: short stacking energy: -394.527 Base-Backbone interact. energy: 1.960 local terms energy: -383.528519 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -84.579 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -111.332 Dist. restrs. and SS energy: 11.981 (S_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: -1293.605393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.605393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.804914 (E_RNA) where: Base-Base interactions energy: -925.831 where: short stacking energy: -372.941 Base-Backbone interact. energy: 2.505 local terms energy: -381.478920 where: bonds (distance) C4'-P energy: -74.727 bonds (distance) P-C4' energy: -72.202 flat angles C4'-P-C4' energy: -92.440 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -96.243 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1264.701352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.701352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.672924 (E_RNA) where: Base-Base interactions energy: -912.195 where: short stacking energy: -355.321 Base-Backbone interact. energy: 0.170 local terms energy: -368.648108 where: bonds (distance) C4'-P energy: -81.303 bonds (distance) P-C4' energy: -72.038 flat angles C4'-P-C4' energy: -77.212 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -105.699 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1168.641493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.641493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.154892 (E_RNA) where: Base-Base interactions energy: -853.743 where: short stacking energy: -310.199 Base-Backbone interact. energy: 0.744 local terms energy: -330.155991 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -84.375 Dist. restrs. and SS energy: 14.513 (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: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1624.716984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.716984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.276216 (E_RNA) where: Base-Base interactions energy: -1183.208 where: short stacking energy: -473.410 Base-Backbone interact. energy: -1.006 local terms energy: -447.062644 where: bonds (distance) C4'-P energy: -76.496 bonds (distance) P-C4' energy: -84.384 flat angles C4'-P-C4' energy: -98.725 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -124.864 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1601.085078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.085078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.366960 (E_RNA) where: Base-Base interactions energy: -1147.671 where: short stacking energy: -468.691 Base-Backbone interact. energy: -3.235 local terms energy: -455.460909 where: bonds (distance) C4'-P energy: -82.365 bonds (distance) P-C4' energy: -83.045 flat angles C4'-P-C4' energy: -93.223 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -138.810 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1560.164751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.164751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.193802 (E_RNA) where: Base-Base interactions energy: -1101.083 where: short stacking energy: -447.932 Base-Backbone interact. energy: 0.114 local terms energy: -470.224555 where: bonds (distance) C4'-P energy: -75.081 bonds (distance) P-C4' energy: -96.795 flat angles C4'-P-C4' energy: -93.570 flat angles P-C4'-P energy: -70.614 tors. eta vs tors. theta energy: -134.164 Dist. restrs. and SS energy: 11.029 (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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1517.347687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.347687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.604632 (E_RNA) where: Base-Base interactions energy: -1085.260 where: short stacking energy: -422.978 Base-Backbone interact. energy: 3.297 local terms energy: -438.641946 where: bonds (distance) C4'-P energy: -88.427 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -82.653 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -122.984 Dist. restrs. and SS energy: 3.257 (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: 257 Temperature: 1.100000 Total energy: -1419.449462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.449462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.758223 (E_RNA) where: Base-Base interactions energy: -1025.946 where: short stacking energy: -396.045 Base-Backbone interact. energy: -0.411 local terms energy: -408.401338 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -89.813 flat angles P-C4'-P energy: -62.582 tors. eta vs tors. theta energy: -109.069 Dist. restrs. and SS energy: 15.309 (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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1393.865058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.865058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.763665 (E_RNA) where: Base-Base interactions energy: -1019.271 where: short stacking energy: -392.777 Base-Backbone interact. energy: 0.788 local terms energy: -387.279925 where: bonds (distance) C4'-P energy: -71.837 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -88.462 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -114.813 Dist. restrs. and SS energy: 11.899 (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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1387.967147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.967147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.458147 (E_RNA) where: Base-Base interactions energy: -993.040 where: short stacking energy: -395.105 Base-Backbone interact. energy: -0.260 local terms energy: -416.157458 where: bonds (distance) C4'-P energy: -81.886 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -90.761 flat angles P-C4'-P energy: -59.168 tors. eta vs tors. theta energy: -113.964 Dist. restrs. and SS energy: 21.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1312.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.424317 (E_RNA) where: Base-Base interactions energy: -958.062 where: short stacking energy: -395.723 Base-Backbone interact. energy: -2.702 local terms energy: -372.660160 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -89.503 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -114.634 Dist. restrs. and SS energy: 20.723 (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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1283.508179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.508179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.435451 (E_RNA) where: Base-Base interactions energy: -917.109 where: short stacking energy: -370.219 Base-Backbone interact. energy: -1.272 local terms energy: -379.054720 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -82.847 flat angles P-C4'-P energy: -64.876 tors. eta vs tors. theta energy: -104.526 Dist. restrs. and SS energy: 13.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1158.989322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.989322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.004641 (E_RNA) where: Base-Base interactions energy: -846.218 where: short stacking energy: -332.153 Base-Backbone interact. energy: 7.436 local terms energy: -341.222648 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -77.837 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: 21.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1622.837325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.837325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.370439 (E_RNA) where: Base-Base interactions energy: -1177.891 where: short stacking energy: -468.421 Base-Backbone interact. energy: -3.723 local terms energy: -449.755814 where: bonds (distance) C4'-P energy: -80.488 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -98.429 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -126.649 Dist. restrs. and SS energy: 8.533 (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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1607.712179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.712179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.459890 (E_RNA) where: Base-Base interactions energy: -1153.730 where: short stacking energy: -483.416 Base-Backbone interact. energy: 0.382 local terms energy: -460.111723 where: bonds (distance) C4'-P energy: -87.097 bonds (distance) P-C4' energy: -86.612 flat angles C4'-P-C4' energy: -88.128 flat angles P-C4'-P energy: -69.994 tors. eta vs tors. theta energy: -128.281 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1536.244077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.244077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.121510 (E_RNA) where: Base-Base interactions energy: -1106.988 where: short stacking energy: -444.657 Base-Backbone interact. energy: -2.391 local terms energy: -435.742817 where: bonds (distance) C4'-P energy: -81.202 bonds (distance) P-C4' energy: -78.469 flat angles C4'-P-C4' energy: -97.583 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -127.348 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1510.811601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.811601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.965946 (E_RNA) where: Base-Base interactions energy: -1078.674 where: short stacking energy: -447.478 Base-Backbone interact. energy: -1.022 local terms energy: -442.270466 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -81.226 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -64.684 tors. eta vs tors. theta energy: -131.723 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1431.905419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.905419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.971566 (E_RNA) where: Base-Base interactions energy: -1022.703 where: short stacking energy: -399.552 Base-Backbone interact. energy: -1.866 local terms energy: -425.402817 where: bonds (distance) C4'-P energy: -78.223 bonds (distance) P-C4' energy: -73.816 flat angles C4'-P-C4' energy: -98.702 flat angles P-C4'-P energy: -69.384 tors. eta vs tors. theta energy: -105.278 Dist. restrs. and SS energy: 18.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1417.083956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.083956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.330632 (E_RNA) where: Base-Base interactions energy: -1025.454 where: short stacking energy: -403.650 Base-Backbone interact. energy: -0.500 local terms energy: -408.377090 where: bonds (distance) C4'-P energy: -72.584 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -63.568 tors. eta vs tors. theta energy: -123.144 Dist. restrs. and SS energy: 17.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1363.959723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.959723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.225033 (E_RNA) where: Base-Base interactions energy: -991.335 where: short stacking energy: -383.821 Base-Backbone interact. energy: -1.393 local terms energy: -389.496313 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -65.450 flat angles C4'-P-C4' energy: -86.021 flat angles P-C4'-P energy: -64.662 tors. eta vs tors. theta energy: -107.999 Dist. restrs. and SS energy: 18.265 (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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1317.066974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.066974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.583851 (E_RNA) where: Base-Base interactions energy: -954.452 where: short stacking energy: -397.021 Base-Backbone interact. energy: 3.500 local terms energy: -380.631378 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -76.459 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -112.082 Dist. restrs. and SS energy: 14.517 (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: 258 Temperature: 1.300000 Total energy: -1252.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.741177 (E_RNA) where: Base-Base interactions energy: -908.748 where: short stacking energy: -338.270 Base-Backbone interact. energy: 4.427 local terms energy: -363.420060 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -81.296 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -97.205 Dist. restrs. and SS energy: 15.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1203.689235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.689235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.864406 (E_RNA) where: Base-Base interactions energy: -868.218 where: short stacking energy: -356.089 Base-Backbone interact. energy: -1.566 local terms energy: -348.080085 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -75.843 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: 14.175 (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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1629.999544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.999544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.288423 (E_RNA) where: Base-Base interactions energy: -1179.695 where: short stacking energy: -482.600 Base-Backbone interact. energy: -1.102 local terms energy: -458.491113 where: bonds (distance) C4'-P energy: -84.452 bonds (distance) P-C4' energy: -83.845 flat angles C4'-P-C4' energy: -94.776 flat angles P-C4'-P energy: -65.966 tors. eta vs tors. theta energy: -129.452 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1576.430730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.430730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.304324 (E_RNA) where: Base-Base interactions energy: -1118.224 where: short stacking energy: -439.742 Base-Backbone interact. energy: -1.467 local terms energy: -460.613417 where: bonds (distance) C4'-P energy: -94.384 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -94.470 flat angles P-C4'-P energy: -66.592 tors. eta vs tors. theta energy: -119.301 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: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1540.735206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.735206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.187499 (E_RNA) where: Base-Base interactions energy: -1105.921 where: short stacking energy: -440.006 Base-Backbone interact. energy: 1.768 local terms energy: -444.035010 where: bonds (distance) C4'-P energy: -74.538 bonds (distance) P-C4' energy: -76.716 flat angles C4'-P-C4' energy: -105.616 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -128.927 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1450.114069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.114069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.244287 (E_RNA) where: Base-Base interactions energy: -1063.466 where: short stacking energy: -435.656 Base-Backbone interact. energy: -1.937 local terms energy: -398.840842 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -88.550 flat angles P-C4'-P energy: -62.336 tors. eta vs tors. theta energy: -111.975 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1504.473248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.352881 (E_RNA) where: Base-Base interactions energy: -1071.802 where: short stacking energy: -440.975 Base-Backbone interact. energy: 0.654 local terms energy: -442.204164 where: bonds (distance) C4'-P energy: -77.477 bonds (distance) P-C4' energy: -79.134 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -63.123 tors. eta vs tors. theta energy: -135.555 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1410.932289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.932289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.243194 (E_RNA) where: Base-Base interactions energy: -1030.850 where: short stacking energy: -438.475 Base-Backbone interact. energy: 0.010 local terms energy: -403.403184 where: bonds (distance) C4'-P energy: -74.757 bonds (distance) P-C4' energy: -76.813 flat angles C4'-P-C4' energy: -83.830 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -111.787 Dist. restrs. and SS energy: 23.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1349.731559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.731559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.838653 (E_RNA) where: Base-Base interactions energy: -982.865 where: short stacking energy: -388.935 Base-Backbone interact. energy: 3.248 local terms energy: -386.220984 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -58.483 tors. eta vs tors. theta energy: -100.229 Dist. restrs. and SS energy: 16.107 (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: 259 Temperature: 1.250000 Total energy: -1260.681013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.681013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.083756 (E_RNA) where: Base-Base interactions energy: -899.666 where: short stacking energy: -371.006 Base-Backbone interact. energy: -1.284 local terms energy: -379.134261 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -74.380 flat angles C4'-P-C4' energy: -88.347 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 19.403 (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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1274.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.886959 (E_RNA) where: Base-Base interactions energy: -952.542 where: short stacking energy: -366.594 Base-Backbone interact. energy: -1.973 local terms energy: -333.371808 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -77.985 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -93.569 Dist. restrs. and SS energy: 13.391 (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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1218.596221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.596221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.220470 (E_RNA) where: Base-Base interactions energy: -866.069 where: short stacking energy: -346.737 Base-Backbone interact. energy: -2.841 local terms energy: -365.310842 where: bonds (distance) C4'-P energy: -72.748 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -85.527 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 15.624 (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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1620.524654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.524654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.566036 (E_RNA) where: Base-Base interactions energy: -1171.780 where: short stacking energy: -473.463 Base-Backbone interact. energy: -1.514 local terms energy: -454.271194 where: bonds (distance) C4'-P energy: -76.619 bonds (distance) P-C4' energy: -87.095 flat angles C4'-P-C4' energy: -89.901 flat angles P-C4'-P energy: -71.189 tors. eta vs tors. theta energy: -129.466 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1586.628415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.628415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.021821 (E_RNA) where: Base-Base interactions energy: -1141.873 where: short stacking energy: -463.302 Base-Backbone interact. energy: -1.437 local terms energy: -451.712270 where: bonds (distance) C4'-P energy: -74.690 bonds (distance) P-C4' energy: -87.424 flat angles C4'-P-C4' energy: -88.045 flat angles P-C4'-P energy: -74.701 tors. eta vs tors. theta energy: -126.853 Dist. restrs. and SS energy: 8.393 (S_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: 260 Temperature: 1.000000 Total energy: -1553.184198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.184198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.939101 (E_RNA) where: Base-Base interactions energy: -1121.483 where: short stacking energy: -448.840 Base-Backbone interact. energy: 0.965 local terms energy: -438.421622 where: bonds (distance) C4'-P energy: -74.430 bonds (distance) P-C4' energy: -80.490 flat angles C4'-P-C4' energy: -95.860 flat angles P-C4'-P energy: -63.245 tors. eta vs tors. theta energy: -124.396 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1481.030048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.030048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.171869 (E_RNA) where: Base-Base interactions energy: -1079.531 where: short stacking energy: -433.652 Base-Backbone interact. energy: 1.249 local terms energy: -418.890436 where: bonds (distance) C4'-P energy: -78.495 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -91.797 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -113.029 Dist. restrs. and SS energy: 16.142 (S_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: 260 Temperature: 1.100000 Total energy: -1484.087095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.087095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.856767 (E_RNA) where: Base-Base interactions energy: -1061.452 where: short stacking energy: -435.735 Base-Backbone interact. energy: -0.725 local terms energy: -434.679867 where: bonds (distance) C4'-P energy: -80.900 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -92.332 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -134.115 Dist. restrs. and SS energy: 12.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1397.055039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.055039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.361709 (E_RNA) where: Base-Base interactions energy: -1014.809 where: short stacking energy: -435.395 Base-Backbone interact. energy: -1.485 local terms energy: -399.067908 where: bonds (distance) C4'-P energy: -73.677 bonds (distance) P-C4' energy: -74.718 flat angles C4'-P-C4' energy: -90.741 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -116.896 Dist. restrs. and SS energy: 18.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1400.514066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.514066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.852864 (E_RNA) where: Base-Base interactions energy: -1013.608 where: short stacking energy: -419.274 Base-Backbone interact. energy: -2.257 local terms energy: -404.987380 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -92.595 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -118.062 Dist. restrs. and SS energy: 20.339 (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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1289.099929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.099929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.825440 (E_RNA) where: Base-Base interactions energy: -932.436 where: short stacking energy: -375.296 Base-Backbone interact. energy: -3.631 local terms energy: -365.757645 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -75.310 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -94.924 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1247.807071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.807071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.274027 (E_RNA) where: Base-Base interactions energy: -893.805 where: short stacking energy: -353.292 Base-Backbone interact. energy: -0.699 local terms energy: -366.769848 where: bonds (distance) C4'-P energy: -78.560 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -81.853 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -90.143 Dist. restrs. and SS energy: 13.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1199.126887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.126887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.003230 (E_RNA) where: Base-Base interactions energy: -860.044 where: short stacking energy: -359.083 Base-Backbone interact. energy: -2.878 local terms energy: -350.080901 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -95.358 Dist. restrs. and SS energy: 13.876 (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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1635.571616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.571616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.511338 (E_RNA) where: Base-Base interactions energy: -1183.440 where: short stacking energy: -477.212 Base-Backbone interact. energy: -2.237 local terms energy: -457.834466 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -79.070 flat angles C4'-P-C4' energy: -102.600 flat angles P-C4'-P energy: -62.310 tors. eta vs tors. theta energy: -130.652 Dist. restrs. and SS energy: 7.940 (S_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: 261 Temperature: 0.950000 Total energy: -1590.313427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.313427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.085092 (E_RNA) where: Base-Base interactions energy: -1149.027 where: short stacking energy: -474.889 Base-Backbone interact. energy: -0.447 local terms energy: -447.611093 where: bonds (distance) C4'-P energy: -82.886 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -87.186 flat angles P-C4'-P energy: -65.604 tors. eta vs tors. theta energy: -129.201 Dist. restrs. and SS energy: 6.772 (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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1524.860595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.860595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.479983 (E_RNA) where: Base-Base interactions energy: -1108.150 where: short stacking energy: -423.827 Base-Backbone interact. energy: -0.958 local terms energy: -423.371634 where: bonds (distance) C4'-P energy: -78.840 bonds (distance) P-C4' energy: -81.475 flat angles C4'-P-C4' energy: -85.664 flat angles P-C4'-P energy: -59.193 tors. eta vs tors. theta energy: -118.199 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1521.717865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.717865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.041816 (E_RNA) where: Base-Base interactions energy: -1106.476 where: short stacking energy: -439.051 Base-Backbone interact. energy: -1.451 local terms energy: -433.114998 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -80.850 flat angles C4'-P-C4' energy: -86.453 flat angles P-C4'-P energy: -64.070 tors. eta vs tors. theta energy: -122.005 Dist. restrs. and SS energy: 19.324 (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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1488.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.524934 (E_RNA) where: Base-Base interactions energy: -1066.723 where: short stacking energy: -447.322 Base-Backbone interact. energy: -2.324 local terms energy: -428.478398 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -85.672 flat angles C4'-P-C4' energy: -87.965 flat angles P-C4'-P energy: -69.454 tors. eta vs tors. theta energy: -115.753 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1432.648625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.648625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.337045 (E_RNA) where: Base-Base interactions energy: -1053.242 where: short stacking energy: -417.932 Base-Backbone interact. energy: -1.953 local terms energy: -389.141833 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -83.551 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -121.440 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1409.691632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.691632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.142500 (E_RNA) where: Base-Base interactions energy: -1029.423 where: short stacking energy: -410.485 Base-Backbone interact. energy: -1.987 local terms energy: -394.733285 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -93.133 flat angles P-C4'-P energy: -58.446 tors. eta vs tors. theta energy: -113.907 Dist. restrs. and SS energy: 16.451 (S_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: 261 Temperature: 1.250000 Total energy: -1341.058795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.058795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.143965 (E_RNA) where: Base-Base interactions energy: -967.804 where: short stacking energy: -389.087 Base-Backbone interact. energy: -1.167 local terms energy: -383.172291 where: bonds (distance) C4'-P energy: -67.529 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -84.049 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -108.638 Dist. restrs. and SS energy: 11.085 (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: 261 Temperature: 1.300000 Total energy: -1207.590739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.590739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.529688 (E_RNA) where: Base-Base interactions energy: -861.444 where: short stacking energy: -342.574 Base-Backbone interact. energy: -2.416 local terms energy: -355.668821 where: bonds (distance) C4'-P energy: -61.873 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -100.253 Dist. restrs. and SS energy: 11.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1198.181571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.181571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.737571 (E_RNA) where: Base-Base interactions energy: -882.691 where: short stacking energy: -368.363 Base-Backbone interact. energy: 2.704 local terms energy: -334.750049 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -74.324 flat angles C4'-P-C4' energy: -67.896 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -91.161 Dist. restrs. and SS energy: 16.556 (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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1618.555974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.555974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.892713 (E_RNA) where: Base-Base interactions energy: -1172.650 where: short stacking energy: -467.810 Base-Backbone interact. energy: 3.084 local terms energy: -460.326932 where: bonds (distance) C4'-P energy: -80.400 bonds (distance) P-C4' energy: -83.560 flat angles C4'-P-C4' energy: -98.983 flat angles P-C4'-P energy: -67.556 tors. eta vs tors. theta energy: -129.828 Dist. restrs. and SS energy: 11.337 (S_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: 262 Temperature: 0.950000 Total energy: -1587.901316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.901316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.973388 (E_RNA) where: Base-Base interactions energy: -1132.085 where: short stacking energy: -476.823 Base-Backbone interact. energy: 0.198 local terms energy: -463.086581 where: bonds (distance) C4'-P energy: -69.200 bonds (distance) P-C4' energy: -87.946 flat angles C4'-P-C4' energy: -101.408 flat angles P-C4'-P energy: -71.479 tors. eta vs tors. theta energy: -133.053 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1532.254696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.254696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.035439 (E_RNA) where: Base-Base interactions energy: -1131.241 where: short stacking energy: -445.310 Base-Backbone interact. energy: -2.618 local terms energy: -421.176416 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -74.767 flat angles C4'-P-C4' energy: -90.847 flat angles P-C4'-P energy: -51.197 tors. eta vs tors. theta energy: -130.400 Dist. restrs. and SS energy: 22.781 (S_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: 262 Temperature: 1.050000 Total energy: -1499.029078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.029078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.268461 (E_RNA) where: Base-Base interactions energy: -1096.950 where: short stacking energy: -418.439 Base-Backbone interact. energy: -1.159 local terms energy: -411.158975 where: bonds (distance) C4'-P energy: -80.104 bonds (distance) P-C4' energy: -80.801 flat angles C4'-P-C4' energy: -90.507 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -102.486 Dist. restrs. and SS energy: 10.239 (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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1468.933394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.933394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.762153 (E_RNA) where: Base-Base interactions energy: -1049.339 where: short stacking energy: -444.194 Base-Backbone interact. energy: -1.486 local terms energy: -433.937400 where: bonds (distance) C4'-P energy: -78.840 bonds (distance) P-C4' energy: -77.056 flat angles C4'-P-C4' energy: -89.410 flat angles P-C4'-P energy: -60.402 tors. eta vs tors. theta energy: -128.230 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1436.681934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.681934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.917855 (E_RNA) where: Base-Base interactions energy: -1028.440 where: short stacking energy: -441.351 Base-Backbone interact. energy: -0.704 local terms energy: -417.773927 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -77.535 flat angles C4'-P-C4' energy: -93.345 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -127.640 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1409.219063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.219063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.443726 (E_RNA) where: Base-Base interactions energy: -1040.196 where: short stacking energy: -415.030 Base-Backbone interact. energy: 3.326 local terms energy: -390.574018 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -90.043 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -123.809 Dist. restrs. and SS energy: 18.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1326.314390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.314390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.638147 (E_RNA) where: Base-Base interactions energy: -979.761 where: short stacking energy: -398.120 Base-Backbone interact. energy: 0.863 local terms energy: -358.740130 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -104.814 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1217.601232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.601232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.123201 (E_RNA) where: Base-Base interactions energy: -887.780 where: short stacking energy: -362.102 Base-Backbone interact. energy: -0.098 local terms energy: -347.244506 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -91.497 Dist. restrs. and SS energy: 17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1196.539088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.539088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.751017 (E_RNA) where: Base-Base interactions energy: -897.620 where: short stacking energy: -349.007 Base-Backbone interact. energy: 5.057 local terms energy: -325.188200 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -103.886 Dist. restrs. and SS energy: 21.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1610.647950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.647950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.927804 (E_RNA) where: Base-Base interactions energy: -1166.644 where: short stacking energy: -478.902 Base-Backbone interact. energy: -1.669 local terms energy: -449.614343 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -83.948 flat angles C4'-P-C4' energy: -92.894 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -132.934 Dist. restrs. and SS energy: 7.280 (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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1560.422102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.422102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.811144 (E_RNA) where: Base-Base interactions energy: -1133.616 where: short stacking energy: -447.760 Base-Backbone interact. energy: -0.226 local terms energy: -432.969711 where: bonds (distance) C4'-P energy: -73.507 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -95.771 flat angles P-C4'-P energy: -58.631 tors. eta vs tors. theta energy: -122.989 Dist. restrs. and SS energy: 6.389 (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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1546.565741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.565741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.199632 (E_RNA) where: Base-Base interactions energy: -1137.082 where: short stacking energy: -462.346 Base-Backbone interact. energy: -0.921 local terms energy: -431.196161 where: bonds (distance) C4'-P energy: -77.754 bonds (distance) P-C4' energy: -80.946 flat angles C4'-P-C4' energy: -87.097 flat angles P-C4'-P energy: -57.093 tors. eta vs tors. theta energy: -128.306 Dist. restrs. and SS energy: 22.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1516.659349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.659349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.185696 (E_RNA) where: Base-Base interactions energy: -1108.747 where: short stacking energy: -436.598 Base-Backbone interact. energy: -0.076 local terms energy: -414.362618 where: bonds (distance) C4'-P energy: -79.594 bonds (distance) P-C4' energy: -78.249 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -57.528 tors. eta vs tors. theta energy: -116.754 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1479.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.060602 (E_RNA) where: Base-Base interactions energy: -1056.944 where: short stacking energy: -411.744 Base-Backbone interact. energy: 1.221 local terms energy: -438.337487 where: bonds (distance) C4'-P energy: -86.130 bonds (distance) P-C4' energy: -81.505 flat angles C4'-P-C4' energy: -85.382 flat angles P-C4'-P energy: -66.355 tors. eta vs tors. theta energy: -118.966 Dist. restrs. and SS energy: 14.195 (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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1389.933775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.933775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.779175 (E_RNA) where: Base-Base interactions energy: -1015.645 where: short stacking energy: -405.686 Base-Backbone interact. energy: -0.696 local terms energy: -390.437812 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -76.209 flat angles C4'-P-C4' energy: -83.624 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -116.285 Dist. restrs. and SS energy: 16.845 (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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1385.679358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.679358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.827327 (E_RNA) where: Base-Base interactions energy: -1003.563 where: short stacking energy: -408.265 Base-Backbone interact. energy: 1.507 local terms energy: -398.771423 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -68.657 tors. eta vs tors. theta energy: -112.447 Dist. restrs. and SS energy: 15.148 (S_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: 263 Temperature: 1.250000 Total energy: -1308.804384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.804384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.784506 (E_RNA) where: Base-Base interactions energy: -938.778 where: short stacking energy: -380.330 Base-Backbone interact. energy: -0.400 local terms energy: -386.606107 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -90.505 flat angles C4'-P-C4' energy: -69.968 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -106.736 Dist. restrs. and SS energy: 16.980 (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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1248.731701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.731701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.751013 (E_RNA) where: Base-Base interactions energy: -901.455 where: short stacking energy: -372.070 Base-Backbone interact. energy: 5.843 local terms energy: -371.139301 where: bonds (distance) C4'-P energy: -78.063 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: 18.019 (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: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1160.566675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.566675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.778908 (E_RNA) where: Base-Base interactions energy: -825.970 where: short stacking energy: -316.824 Base-Backbone interact. energy: -0.762 local terms energy: -356.047120 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -85.201 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -55.980 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: 22.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1613.944277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.944277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.622304 (E_RNA) where: Base-Base interactions energy: -1173.592 where: short stacking energy: -472.434 Base-Backbone interact. energy: 3.433 local terms energy: -449.463136 where: bonds (distance) C4'-P energy: -71.327 bonds (distance) P-C4' energy: -81.949 flat angles C4'-P-C4' energy: -91.113 flat angles P-C4'-P energy: -70.077 tors. eta vs tors. theta energy: -134.997 Dist. restrs. and SS energy: 5.678 (S_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: 264 Temperature: 0.950000 Total energy: -1592.340578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.340578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.804505 (E_RNA) where: Base-Base interactions energy: -1145.770 where: short stacking energy: -459.970 Base-Backbone interact. energy: 1.479 local terms energy: -456.513214 where: bonds (distance) C4'-P energy: -74.850 bonds (distance) P-C4' energy: -93.842 flat angles C4'-P-C4' energy: -98.754 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -130.635 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1555.951833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.951833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.556911 (E_RNA) where: Base-Base interactions energy: -1129.320 where: short stacking energy: -431.949 Base-Backbone interact. energy: -0.875 local terms energy: -445.361848 where: bonds (distance) C4'-P energy: -78.466 bonds (distance) P-C4' energy: -74.358 flat angles C4'-P-C4' energy: -95.402 flat angles P-C4'-P energy: -71.223 tors. eta vs tors. theta energy: -125.913 Dist. restrs. and SS energy: 19.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1520.283581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.283581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.595193 (E_RNA) where: Base-Base interactions energy: -1096.248 where: short stacking energy: -420.887 Base-Backbone interact. energy: -1.773 local terms energy: -429.573867 where: bonds (distance) C4'-P energy: -80.312 bonds (distance) P-C4' energy: -87.966 flat angles C4'-P-C4' energy: -83.366 flat angles P-C4'-P energy: -71.197 tors. eta vs tors. theta energy: -106.732 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1460.458642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.458642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.567496 (E_RNA) where: Base-Base interactions energy: -1040.224 where: short stacking energy: -423.220 Base-Backbone interact. energy: -3.315 local terms energy: -428.028461 where: bonds (distance) C4'-P energy: -85.487 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -121.500 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1413.029024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.029024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.696640 (E_RNA) where: Base-Base interactions energy: -1039.037 where: short stacking energy: -413.982 Base-Backbone interact. energy: 3.150 local terms energy: -385.809547 where: bonds (distance) C4'-P energy: -80.656 bonds (distance) P-C4' energy: -70.407 flat angles C4'-P-C4' energy: -83.788 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -104.240 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1343.649850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.649850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.604677 (E_RNA) where: Base-Base interactions energy: -969.610 where: short stacking energy: -388.616 Base-Backbone interact. energy: 0.010 local terms energy: -385.004630 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -77.196 flat angles C4'-P-C4' energy: -87.798 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -99.696 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1352.835470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.835470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.788218 (E_RNA) where: Base-Base interactions energy: -990.012 where: short stacking energy: -407.379 Base-Backbone interact. energy: -2.473 local terms energy: -375.304082 where: bonds (distance) C4'-P energy: -68.484 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -88.780 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -98.949 Dist. restrs. and SS energy: 14.953 (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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1239.341489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.341489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.410717 (E_RNA) where: Base-Base interactions energy: -902.351 where: short stacking energy: -337.859 Base-Backbone interact. energy: -1.298 local terms energy: -348.761296 where: bonds (distance) C4'-P energy: -79.078 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -82.706 Dist. restrs. and SS energy: 13.069 (S_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: 264 Temperature: 1.350000 Total energy: -1176.262735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.262735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.954711 (E_RNA) where: Base-Base interactions energy: -874.717 where: short stacking energy: -325.290 Base-Backbone interact. energy: 0.586 local terms energy: -328.823302 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 26.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1605.419890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.419890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.695262 (E_RNA) where: Base-Base interactions energy: -1147.583 where: short stacking energy: -463.246 Base-Backbone interact. energy: -1.451 local terms energy: -461.661458 where: bonds (distance) C4'-P energy: -80.162 bonds (distance) P-C4' energy: -83.823 flat angles C4'-P-C4' energy: -97.264 flat angles P-C4'-P energy: -63.793 tors. eta vs tors. theta energy: -136.620 Dist. restrs. and SS energy: 5.275 (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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1603.748134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.748134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.411631 (E_RNA) where: Base-Base interactions energy: -1139.471 where: short stacking energy: -456.449 Base-Backbone interact. energy: 0.329 local terms energy: -470.269575 where: bonds (distance) C4'-P energy: -88.590 bonds (distance) P-C4' energy: -92.706 flat angles C4'-P-C4' energy: -87.174 flat angles P-C4'-P energy: -70.460 tors. eta vs tors. theta energy: -131.340 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1566.057029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.057029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.181096 (E_RNA) where: Base-Base interactions energy: -1127.079 where: short stacking energy: -454.014 Base-Backbone interact. energy: -1.215 local terms energy: -458.887449 where: bonds (distance) C4'-P energy: -81.392 bonds (distance) P-C4' energy: -91.087 flat angles C4'-P-C4' energy: -89.185 flat angles P-C4'-P energy: -70.221 tors. eta vs tors. theta energy: -127.003 Dist. restrs. and SS energy: 21.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1508.268824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.268824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.004133 (E_RNA) where: Base-Base interactions energy: -1092.974 where: short stacking energy: -443.514 Base-Backbone interact. energy: -1.971 local terms energy: -423.058807 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -94.454 flat angles P-C4'-P energy: -64.913 tors. eta vs tors. theta energy: -125.274 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1466.111208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.111208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.014553 (E_RNA) where: Base-Base interactions energy: -1075.487 where: short stacking energy: -443.373 Base-Backbone interact. energy: 0.167 local terms energy: -408.694499 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -74.920 flat angles C4'-P-C4' energy: -89.850 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -124.777 Dist. restrs. and SS energy: 17.903 (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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1420.748069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.748069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.976227 (E_RNA) where: Base-Base interactions energy: -1039.839 where: short stacking energy: -395.898 Base-Backbone interact. energy: 1.086 local terms energy: -388.222721 where: bonds (distance) C4'-P energy: -75.959 bonds (distance) P-C4' energy: -75.397 flat angles C4'-P-C4' energy: -81.370 flat angles P-C4'-P energy: -52.621 tors. eta vs tors. theta energy: -102.875 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1312.361405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.361405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.564972 (E_RNA) where: Base-Base interactions energy: -931.042 where: short stacking energy: -368.279 Base-Backbone interact. energy: 1.979 local terms energy: -399.501744 where: bonds (distance) C4'-P energy: -81.419 bonds (distance) P-C4' energy: -79.572 flat angles C4'-P-C4' energy: -85.087 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -96.255 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1243.894331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.894331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.094598 (E_RNA) where: Base-Base interactions energy: -914.704 where: short stacking energy: -344.619 Base-Backbone interact. energy: 2.764 local terms energy: -348.154217 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -80.085 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -92.144 Dist. restrs. and SS energy: 16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1284.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.258200 (E_RNA) where: Base-Base interactions energy: -939.146 where: short stacking energy: -376.004 Base-Backbone interact. energy: -1.516 local terms energy: -362.596164 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -80.926 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -103.173 Dist. restrs. and SS energy: 18.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1171.626344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.626344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.086822 (E_RNA) where: Base-Base interactions energy: -852.994 where: short stacking energy: -343.870 Base-Backbone interact. energy: -0.026 local terms energy: -336.066478 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -80.910 Dist. restrs. and SS energy: 17.460 (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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1618.742171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.742171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.351181 (E_RNA) where: Base-Base interactions energy: -1163.221 where: short stacking energy: -465.231 Base-Backbone interact. energy: -1.710 local terms energy: -462.421038 where: bonds (distance) C4'-P energy: -79.082 bonds (distance) P-C4' energy: -92.937 flat angles C4'-P-C4' energy: -101.516 flat angles P-C4'-P energy: -60.829 tors. eta vs tors. theta energy: -128.057 Dist. restrs. and SS energy: 8.609 (S_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: 266 Temperature: 0.950000 Total energy: -1589.601207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.601207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.243614 (E_RNA) where: Base-Base interactions energy: -1147.643 where: short stacking energy: -465.456 Base-Backbone interact. energy: -0.295 local terms energy: -445.305931 where: bonds (distance) C4'-P energy: -80.103 bonds (distance) P-C4' energy: -89.339 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -130.009 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1555.678721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.678721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.802307 (E_RNA) where: Base-Base interactions energy: -1137.458 where: short stacking energy: -472.183 Base-Backbone interact. energy: -3.160 local terms energy: -434.184515 where: bonds (distance) C4'-P energy: -78.151 bonds (distance) P-C4' energy: -67.460 flat angles C4'-P-C4' energy: -96.355 flat angles P-C4'-P energy: -65.011 tors. eta vs tors. theta energy: -127.208 Dist. restrs. and SS energy: 19.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1524.122613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.122613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.485873 (E_RNA) where: Base-Base interactions energy: -1123.116 where: short stacking energy: -432.982 Base-Backbone interact. energy: -0.782 local terms energy: -413.587611 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -81.489 flat angles C4'-P-C4' energy: -91.711 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -116.517 Dist. restrs. and SS energy: 13.363 (S_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: -1460.337991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.337991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.233732 (E_RNA) where: Base-Base interactions energy: -1051.654 where: short stacking energy: -420.861 Base-Backbone interact. energy: -2.288 local terms energy: -414.291169 where: bonds (distance) C4'-P energy: -73.683 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -92.983 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -121.293 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1424.558746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.558746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.329192 (E_RNA) where: Base-Base interactions energy: -1021.591 where: short stacking energy: -404.132 Base-Backbone interact. energy: -1.406 local terms energy: -410.332805 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -92.923 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -109.728 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1302.837226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.837226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.269466 (E_RNA) where: Base-Base interactions energy: -945.303 where: short stacking energy: -378.009 Base-Backbone interact. energy: 0.423 local terms energy: -369.389913 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -76.239 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -98.284 Dist. restrs. and SS energy: 11.432 (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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1305.640598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.640598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.115510 (E_RNA) where: Base-Base interactions energy: -952.578 where: short stacking energy: -384.329 Base-Backbone interact. energy: -0.563 local terms energy: -366.974795 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -77.552 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -110.730 Dist. restrs. and SS energy: 14.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1303.847843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.847843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.017714 (E_RNA) where: Base-Base interactions energy: -939.276 where: short stacking energy: -361.915 Base-Backbone interact. energy: 1.380 local terms energy: -382.121280 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -87.700 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -108.110 Dist. restrs. and SS energy: 16.170 (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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1239.320048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.320048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.199101 (E_RNA) where: Base-Base interactions energy: -895.484 where: short stacking energy: -349.139 Base-Backbone interact. energy: 3.426 local terms energy: -357.140790 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -95.677 Dist. restrs. and SS energy: 9.879 (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: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1604.991686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.991686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.041067 (E_RNA) where: Base-Base interactions energy: -1154.679 where: short stacking energy: -464.333 Base-Backbone interact. energy: -3.256 local terms energy: -455.105642 where: bonds (distance) C4'-P energy: -84.881 bonds (distance) P-C4' energy: -77.983 flat angles C4'-P-C4' energy: -97.462 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: -128.003 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1585.454551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.454551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.872497 (E_RNA) where: Base-Base interactions energy: -1135.742 where: short stacking energy: -473.783 Base-Backbone interact. energy: -1.320 local terms energy: -454.810497 where: bonds (distance) C4'-P energy: -80.926 bonds (distance) P-C4' energy: -80.773 flat angles C4'-P-C4' energy: -97.814 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -129.304 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1575.056055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.056055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.603796 (E_RNA) where: Base-Base interactions energy: -1154.293 where: short stacking energy: -460.691 Base-Backbone interact. energy: -0.539 local terms energy: -445.771736 where: bonds (distance) C4'-P energy: -73.317 bonds (distance) P-C4' energy: -90.457 flat angles C4'-P-C4' energy: -93.564 flat angles P-C4'-P energy: -61.322 tors. eta vs tors. theta energy: -127.112 Dist. restrs. and SS energy: 25.548 (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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1504.183944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.183944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.080213 (E_RNA) where: Base-Base interactions energy: -1098.232 where: short stacking energy: -427.233 Base-Backbone interact. energy: -0.776 local terms energy: -416.072204 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -89.770 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -129.371 Dist. restrs. and SS energy: 10.896 (S_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: -1467.027411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.027411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.145272 (E_RNA) where: Base-Base interactions energy: -1058.049 where: short stacking energy: -430.618 Base-Backbone interact. energy: -0.217 local terms energy: -422.879222 where: bonds (distance) C4'-P energy: -76.738 bonds (distance) P-C4' energy: -81.130 flat angles C4'-P-C4' energy: -90.174 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -121.279 Dist. restrs. and SS energy: 14.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1404.471592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.471592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.981106 (E_RNA) where: Base-Base interactions energy: -1007.332 where: short stacking energy: -405.085 Base-Backbone interact. energy: -0.377 local terms energy: -411.271678 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -80.395 flat angles C4'-P-C4' energy: -83.774 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -111.745 Dist. restrs. and SS energy: 14.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1330.770526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.770526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.396669 (E_RNA) where: Base-Base interactions energy: -963.804 where: short stacking energy: -401.195 Base-Backbone interact. energy: -1.024 local terms energy: -389.568728 where: bonds (distance) C4'-P energy: -76.153 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -96.001 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -106.429 Dist. restrs. and SS energy: 23.626 (S_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: 267 Temperature: 1.250000 Total energy: -1295.216847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.216847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.229715 (E_RNA) where: Base-Base interactions energy: -940.385 where: short stacking energy: -400.736 Base-Backbone interact. energy: 0.348 local terms energy: -372.193275 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -71.514 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -114.239 Dist. restrs. and SS energy: 17.013 (S_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: -1262.275120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.275120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.762379 (E_RNA) where: Base-Base interactions energy: -930.982 where: short stacking energy: -351.016 Base-Backbone interact. energy: -2.385 local terms energy: -344.394858 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -56.837 tors. eta vs tors. theta energy: -88.026 Dist. restrs. and SS energy: 15.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1261.902789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.902789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.670097 (E_RNA) where: Base-Base interactions energy: -915.014 where: short stacking energy: -359.163 Base-Backbone interact. energy: -2.700 local terms energy: -364.956885 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -101.246 Dist. restrs. and SS energy: 20.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1600.027650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.027650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.138970 (E_RNA) where: Base-Base interactions energy: -1162.336 where: short stacking energy: -465.650 Base-Backbone interact. energy: -1.200 local terms energy: -445.603421 where: bonds (distance) C4'-P energy: -79.641 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -92.997 flat angles P-C4'-P energy: -65.029 tors. eta vs tors. theta energy: -133.087 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1570.373906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.373906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.144400 (E_RNA) where: Base-Base interactions energy: -1110.968 where: short stacking energy: -445.689 Base-Backbone interact. energy: -2.542 local terms energy: -465.633913 where: bonds (distance) C4'-P energy: -93.305 bonds (distance) P-C4' energy: -89.299 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -129.344 Dist. restrs. and SS energy: 8.770 (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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1566.972123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.972123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.653499 (E_RNA) where: Base-Base interactions energy: -1132.755 where: short stacking energy: -453.237 Base-Backbone interact. energy: -2.343 local terms energy: -449.555185 where: bonds (distance) C4'-P energy: -81.871 bonds (distance) P-C4' energy: -85.551 flat angles C4'-P-C4' energy: -88.588 flat angles P-C4'-P energy: -67.012 tors. eta vs tors. theta energy: -126.534 Dist. restrs. and SS energy: 17.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1505.423631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.423631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.614831 (E_RNA) where: Base-Base interactions energy: -1100.919 where: short stacking energy: -447.348 Base-Backbone interact. energy: 2.441 local terms energy: -418.137375 where: bonds (distance) C4'-P energy: -76.014 bonds (distance) P-C4' energy: -82.612 flat angles C4'-P-C4' energy: -92.196 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -121.120 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: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1471.971312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.971312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.341422 (E_RNA) where: Base-Base interactions energy: -1064.785 where: short stacking energy: -417.500 Base-Backbone interact. energy: -0.827 local terms energy: -410.729801 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -76.617 flat angles C4'-P-C4' energy: -82.028 flat angles P-C4'-P energy: -59.424 tors. eta vs tors. theta energy: -126.686 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1363.306289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.306289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.748252 (E_RNA) where: Base-Base interactions energy: -977.326 where: short stacking energy: -383.902 Base-Backbone interact. energy: -1.866 local terms energy: -398.556204 where: bonds (distance) C4'-P energy: -66.474 bonds (distance) P-C4' energy: -77.273 flat angles C4'-P-C4' energy: -86.651 flat angles P-C4'-P energy: -62.721 tors. eta vs tors. theta energy: -105.436 Dist. restrs. and SS energy: 14.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1336.600972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.600972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.424370 (E_RNA) where: Base-Base interactions energy: -945.269 where: short stacking energy: -383.411 Base-Backbone interact. energy: -1.042 local terms energy: -405.112927 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -75.983 flat angles C4'-P-C4' energy: -92.840 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -107.981 Dist. restrs. and SS energy: 14.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1313.907960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.907960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.371373 (E_RNA) where: Base-Base interactions energy: -971.093 where: short stacking energy: -418.299 Base-Backbone interact. energy: 10.462 local terms energy: -373.740145 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -76.023 flat angles C4'-P-C4' energy: -87.467 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -111.748 Dist. restrs. and SS energy: 20.463 (S_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: 268 Temperature: 1.300000 Total energy: -1258.305649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.305649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.014438 (E_RNA) where: Base-Base interactions energy: -900.620 where: short stacking energy: -380.572 Base-Backbone interact. energy: -1.548 local terms energy: -378.846968 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -88.172 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -112.749 Dist. restrs. and SS energy: 22.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1218.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.143415 (E_RNA) where: Base-Base interactions energy: -910.872 where: short stacking energy: -367.751 Base-Backbone interact. energy: -0.954 local terms energy: -325.316895 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -73.802 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -97.365 Dist. restrs. and SS energy: 18.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1595.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.142786 (E_RNA) where: Base-Base interactions energy: -1140.349 where: short stacking energy: -464.072 Base-Backbone interact. energy: -0.409 local terms energy: -464.384664 where: bonds (distance) C4'-P energy: -76.647 bonds (distance) P-C4' energy: -91.416 flat angles C4'-P-C4' energy: -97.911 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -130.866 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1570.659610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.659610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.197236 (E_RNA) where: Base-Base interactions energy: -1131.480 where: short stacking energy: -460.732 Base-Backbone interact. energy: -1.447 local terms energy: -447.270068 where: bonds (distance) C4'-P energy: -85.489 bonds (distance) P-C4' energy: -85.324 flat angles C4'-P-C4' energy: -102.232 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -120.420 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1555.832825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.832825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.548608 (E_RNA) where: Base-Base interactions energy: -1138.225 where: short stacking energy: -455.940 Base-Backbone interact. energy: 1.808 local terms energy: -440.131306 where: bonds (distance) C4'-P energy: -82.970 bonds (distance) P-C4' energy: -81.887 flat angles C4'-P-C4' energy: -98.897 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -124.239 Dist. restrs. and SS energy: 20.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1515.416189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.416189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.604915 (E_RNA) where: Base-Base interactions energy: -1090.381 where: short stacking energy: -444.117 Base-Backbone interact. energy: -2.371 local terms energy: -430.853151 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -75.072 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -66.515 tors. eta vs tors. theta energy: -117.739 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1493.918680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.918680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.861120 (E_RNA) where: Base-Base interactions energy: -1080.053 where: short stacking energy: -425.152 Base-Backbone interact. energy: -3.169 local terms energy: -417.639101 where: bonds (distance) C4'-P energy: -84.827 bonds (distance) P-C4' energy: -72.868 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -119.262 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1433.554799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.554799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.774535 (E_RNA) where: Base-Base interactions energy: -1036.315 where: short stacking energy: -425.576 Base-Backbone interact. energy: 1.030 local terms energy: -413.488998 where: bonds (distance) C4'-P energy: -77.119 bonds (distance) P-C4' energy: -72.148 flat angles C4'-P-C4' energy: -94.901 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -117.518 Dist. restrs. and SS energy: 15.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1374.189543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.189543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.686997 (E_RNA) where: Base-Base interactions energy: -981.073 where: short stacking energy: -393.315 Base-Backbone interact. energy: -4.153 local terms energy: -402.460712 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -77.814 flat angles C4'-P-C4' energy: -83.346 flat angles P-C4'-P energy: -57.812 tors. eta vs tors. theta energy: -109.851 Dist. restrs. and SS energy: 13.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1289.757889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.757889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.877599 (E_RNA) where: Base-Base interactions energy: -952.038 where: short stacking energy: -389.359 Base-Backbone interact. energy: 3.966 local terms energy: -358.805393 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -80.749 flat angles C4'-P-C4' energy: -80.858 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -95.028 Dist. restrs. and SS energy: 17.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1233.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.588983 (E_RNA) where: Base-Base interactions energy: -926.972 where: short stacking energy: -358.797 Base-Backbone interact. energy: -0.586 local terms energy: -331.030944 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -92.454 Dist. restrs. and SS energy: 24.973 (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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1204.930017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.930017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.674421 (E_RNA) where: Base-Base interactions energy: -875.426 where: short stacking energy: -355.307 Base-Backbone interact. energy: -3.339 local terms energy: -342.910168 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: 16.744 (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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1599.139085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.139085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.153093 (E_RNA) where: Base-Base interactions energy: -1159.322 where: short stacking energy: -464.722 Base-Backbone interact. energy: 1.893 local terms energy: -452.723866 where: bonds (distance) C4'-P energy: -82.612 bonds (distance) P-C4' energy: -79.455 flat angles C4'-P-C4' energy: -100.891 flat angles P-C4'-P energy: -69.855 tors. eta vs tors. theta energy: -119.910 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1572.809767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.809767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.438990 (E_RNA) where: Base-Base interactions energy: -1126.078 where: short stacking energy: -467.956 Base-Backbone interact. energy: -0.957 local terms energy: -457.404144 where: bonds (distance) C4'-P energy: -77.116 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -92.448 flat angles P-C4'-P energy: -66.491 tors. eta vs tors. theta energy: -134.317 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1538.322945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.322945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.519329 (E_RNA) where: Base-Base interactions energy: -1136.746 where: short stacking energy: -463.750 Base-Backbone interact. energy: -1.881 local terms energy: -422.892225 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -71.158 tors. eta vs tors. theta energy: -123.435 Dist. restrs. and SS energy: 23.196 (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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1478.035424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.035424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.909721 (E_RNA) where: Base-Base interactions energy: -1068.366 where: short stacking energy: -434.080 Base-Backbone interact. energy: -1.333 local terms energy: -418.211402 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -89.439 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -107.940 Dist. restrs. and SS energy: 9.874 (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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1497.607296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.607296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.109865 (E_RNA) where: Base-Base interactions energy: -1088.483 where: short stacking energy: -434.691 Base-Backbone interact. energy: -3.351 local terms energy: -417.275104 where: bonds (distance) C4'-P energy: -70.059 bonds (distance) P-C4' energy: -69.266 flat angles C4'-P-C4' energy: -92.659 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: -124.256 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1417.403067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.403067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.065845 (E_RNA) where: Base-Base interactions energy: -1054.849 where: short stacking energy: -410.226 Base-Backbone interact. energy: -1.778 local terms energy: -373.438729 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -115.383 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1355.390994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.390994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.333670 (E_RNA) where: Base-Base interactions energy: -975.680 where: short stacking energy: -416.018 Base-Backbone interact. energy: -1.776 local terms energy: -395.877890 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -77.447 flat angles C4'-P-C4' energy: -81.310 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -119.776 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1274.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.166489 (E_RNA) where: Base-Base interactions energy: -916.665 where: short stacking energy: -365.744 Base-Backbone interact. energy: 0.582 local terms energy: -377.082857 where: bonds (distance) C4'-P energy: -72.298 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -55.524 tors. eta vs tors. theta energy: -95.894 Dist. restrs. and SS energy: 18.191 (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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1270.872052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.872052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.095715 (E_RNA) where: Base-Base interactions energy: -937.050 where: short stacking energy: -386.599 Base-Backbone interact. energy: -1.148 local terms energy: -355.897718 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -80.267 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -98.572 Dist. restrs. and SS energy: 23.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1210.477010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.477010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.619933 (E_RNA) where: Base-Base interactions energy: -883.270 where: short stacking energy: -346.292 Base-Backbone interact. energy: 1.138 local terms energy: -347.488333 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -68.769 flat angles P-C4'-P energy: -48.108 tors. eta vs tors. theta energy: -94.771 Dist. restrs. and SS energy: 19.143 (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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1587.015958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.015958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.393380 (E_RNA) where: Base-Base interactions energy: -1118.058 where: short stacking energy: -463.400 Base-Backbone interact. energy: 2.591 local terms energy: -478.925871 where: bonds (distance) C4'-P energy: -88.936 bonds (distance) P-C4' energy: -93.098 flat angles C4'-P-C4' energy: -99.580 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -126.241 Dist. restrs. and SS energy: 7.377 (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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1591.599877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.599877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.896404 (E_RNA) where: Base-Base interactions energy: -1136.372 where: short stacking energy: -466.534 Base-Backbone interact. energy: -1.830 local terms energy: -464.694901 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -89.770 flat angles C4'-P-C4' energy: -96.478 flat angles P-C4'-P energy: -64.293 tors. eta vs tors. theta energy: -138.659 Dist. restrs. and SS energy: 11.297 (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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1528.438343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.438343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.134629 (E_RNA) where: Base-Base interactions energy: -1102.549 where: short stacking energy: -436.145 Base-Backbone interact. energy: -0.551 local terms energy: -440.034596 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -78.616 flat angles C4'-P-C4' energy: -99.844 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -116.471 Dist. restrs. and SS energy: 14.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1470.116082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.116082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.487984 (E_RNA) where: Base-Base interactions energy: -1052.776 where: short stacking energy: -438.827 Base-Backbone interact. energy: 1.110 local terms energy: -428.822519 where: bonds (distance) C4'-P energy: -68.981 bonds (distance) P-C4' energy: -82.812 flat angles C4'-P-C4' energy: -98.981 flat angles P-C4'-P energy: -60.747 tors. eta vs tors. theta energy: -117.301 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: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1457.217114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.217114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.311478 (E_RNA) where: Base-Base interactions energy: -1064.791 where: short stacking energy: -419.196 Base-Backbone interact. energy: -4.196 local terms energy: -403.324786 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -91.793 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -120.398 Dist. restrs. and SS energy: 15.094 (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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1374.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.555430 (E_RNA) where: Base-Base interactions energy: -1003.440 where: short stacking energy: -406.089 Base-Backbone interact. energy: -1.372 local terms energy: -385.743383 where: bonds (distance) C4'-P energy: -70.175 bonds (distance) P-C4' energy: -72.576 flat angles C4'-P-C4' energy: -90.916 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -103.487 Dist. restrs. and SS energy: 15.680 (S_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: 271 Temperature: 1.200000 Total energy: -1386.140244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.140244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.361598 (E_RNA) where: Base-Base interactions energy: -979.619 where: short stacking energy: -407.366 Base-Backbone interact. energy: -0.941 local terms energy: -419.802331 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -88.435 flat angles C4'-P-C4' energy: -89.865 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -116.556 Dist. restrs. and SS energy: 14.221 (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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1325.561393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.561393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.325374 (E_RNA) where: Base-Base interactions energy: -952.253 where: short stacking energy: -372.756 Base-Backbone interact. energy: -0.610 local terms energy: -381.462700 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -76.264 flat angles C4'-P-C4' energy: -82.279 flat angles P-C4'-P energy: -59.420 tors. eta vs tors. theta energy: -98.081 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1232.566854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.566854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.977350 (E_RNA) where: Base-Base interactions energy: -929.302 where: short stacking energy: -363.409 Base-Backbone interact. energy: 1.027 local terms energy: -322.701890 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -82.069 Dist. restrs. and SS energy: 18.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1213.073521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.073521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.476406 (E_RNA) where: Base-Base interactions energy: -878.130 where: short stacking energy: -349.911 Base-Backbone interact. energy: 0.355 local terms energy: -357.701382 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -103.716 Dist. restrs. and SS energy: 22.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1595.678417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.678417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.625189 (E_RNA) where: Base-Base interactions energy: -1153.644 where: short stacking energy: -461.623 Base-Backbone interact. energy: -1.657 local terms energy: -447.323839 where: bonds (distance) C4'-P energy: -77.158 bonds (distance) P-C4' energy: -79.810 flat angles C4'-P-C4' energy: -98.538 flat angles P-C4'-P energy: -64.772 tors. eta vs tors. theta energy: -127.047 Dist. restrs. and SS energy: 6.947 (S_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: 272 Temperature: 0.950000 Total energy: -1602.501051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.501051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.499411 (E_RNA) where: Base-Base interactions energy: -1135.115 where: short stacking energy: -478.324 Base-Backbone interact. energy: -2.147 local terms energy: -479.237564 where: bonds (distance) C4'-P energy: -85.177 bonds (distance) P-C4' energy: -83.483 flat angles C4'-P-C4' energy: -100.794 flat angles P-C4'-P energy: -70.916 tors. eta vs tors. theta energy: -138.868 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1560.872918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.872918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.194668 (E_RNA) where: Base-Base interactions energy: -1144.654 where: short stacking energy: -458.415 Base-Backbone interact. energy: -1.454 local terms energy: -432.086020 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -99.789 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -117.433 Dist. restrs. and SS energy: 17.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1490.216902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.216902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.661178 (E_RNA) where: Base-Base interactions energy: -1080.077 where: short stacking energy: -438.498 Base-Backbone interact. energy: -0.456 local terms energy: -421.127741 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -98.019 flat angles P-C4'-P energy: -58.875 tors. eta vs tors. theta energy: -113.270 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1489.964272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.964272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.461807 (E_RNA) where: Base-Base interactions energy: -1082.424 where: short stacking energy: -439.401 Base-Backbone interact. energy: 2.077 local terms energy: -418.114923 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -75.140 flat angles C4'-P-C4' energy: -95.895 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -124.329 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1367.870111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.870111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.204947 (E_RNA) where: Base-Base interactions energy: -1006.796 where: short stacking energy: -404.235 Base-Backbone interact. energy: 2.033 local terms energy: -380.442357 where: bonds (distance) C4'-P energy: -83.249 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -105.053 Dist. restrs. and SS energy: 17.335 (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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1389.581650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.581650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.822232 (E_RNA) where: Base-Base interactions energy: -1016.278 where: short stacking energy: -396.447 Base-Backbone interact. energy: -0.883 local terms energy: -388.661165 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -70.377 flat angles C4'-P-C4' energy: -86.153 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -121.998 Dist. restrs. and SS energy: 16.241 (S_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: 272 Temperature: 1.250000 Total energy: -1308.097809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.097809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.388512 (E_RNA) where: Base-Base interactions energy: -962.468 where: short stacking energy: -378.613 Base-Backbone interact. energy: -0.286 local terms energy: -352.634738 where: bonds (distance) C4'-P energy: -75.407 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -84.090 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -100.962 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1308.978379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.978379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.873978 (E_RNA) where: Base-Base interactions energy: -961.650 where: short stacking energy: -411.411 Base-Backbone interact. energy: 1.820 local terms energy: -365.044656 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -69.348 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -107.399 Dist. restrs. and SS energy: 15.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1162.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.143687 (E_RNA) where: Base-Base interactions energy: -848.227 where: short stacking energy: -341.278 Base-Backbone interact. energy: 8.805 local terms energy: -346.721118 where: bonds (distance) C4'-P energy: -70.447 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -47.147 tors. eta vs tors. theta energy: -91.303 Dist. restrs. and SS energy: 23.654 (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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1621.074305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.074305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.216174 (E_RNA) where: Base-Base interactions energy: -1159.138 where: short stacking energy: -471.112 Base-Backbone interact. energy: -0.762 local terms energy: -468.316268 where: bonds (distance) C4'-P energy: -80.828 bonds (distance) P-C4' energy: -90.393 flat angles C4'-P-C4' energy: -102.465 flat angles P-C4'-P energy: -66.117 tors. eta vs tors. theta energy: -128.513 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1554.740710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.740710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.645988 (E_RNA) where: Base-Base interactions energy: -1129.637 where: short stacking energy: -428.297 Base-Backbone interact. energy: -3.057 local terms energy: -438.952020 where: bonds (distance) C4'-P energy: -92.745 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -94.131 flat angles P-C4'-P energy: -58.563 tors. eta vs tors. theta energy: -114.961 Dist. restrs. and SS energy: 16.905 (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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1542.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.060272 (E_RNA) where: Base-Base interactions energy: -1108.307 where: short stacking energy: -441.826 Base-Backbone interact. energy: -1.871 local terms energy: -443.882198 where: bonds (distance) C4'-P energy: -74.472 bonds (distance) P-C4' energy: -87.220 flat angles C4'-P-C4' energy: -85.491 flat angles P-C4'-P energy: -63.309 tors. eta vs tors. theta energy: -133.390 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1509.626473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.626473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.050672 (E_RNA) where: Base-Base interactions energy: -1097.991 where: short stacking energy: -416.770 Base-Backbone interact. energy: -1.842 local terms energy: -416.218266 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -87.450 flat angles C4'-P-C4' energy: -90.268 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -122.761 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1471.654980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.654980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.065239 (E_RNA) where: Base-Base interactions energy: -1061.618 where: short stacking energy: -414.997 Base-Backbone interact. energy: -1.640 local terms energy: -424.807390 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -84.434 flat angles C4'-P-C4' energy: -89.582 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -119.494 Dist. restrs. and SS energy: 16.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1421.599118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.599118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.053451 (E_RNA) where: Base-Base interactions energy: -1045.527 where: short stacking energy: -420.997 Base-Backbone interact. energy: -1.599 local terms energy: -389.927112 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -72.880 flat angles C4'-P-C4' energy: -84.904 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -123.598 Dist. restrs. and SS energy: 15.454 (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: 273 Temperature: 1.200000 Total energy: -1347.431529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.431529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.069599 (E_RNA) where: Base-Base interactions energy: -983.493 where: short stacking energy: -403.798 Base-Backbone interact. energy: 0.868 local terms energy: -387.445131 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -75.752 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -113.368 Dist. restrs. and SS energy: 22.638 (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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1282.275949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.275949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.154442 (E_RNA) where: Base-Base interactions energy: -921.185 where: short stacking energy: -386.846 Base-Backbone interact. energy: -2.604 local terms energy: -366.365010 where: bonds (distance) C4'-P energy: -69.085 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -72.965 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -104.339 Dist. restrs. and SS energy: 7.878 (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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1244.385554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.374724 (E_RNA) where: Base-Base interactions energy: -892.637 where: short stacking energy: -361.397 Base-Backbone interact. energy: -1.222 local terms energy: -365.515743 where: bonds (distance) C4'-P energy: -70.308 bonds (distance) P-C4' energy: -70.408 flat angles C4'-P-C4' energy: -85.776 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -98.976 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1168.643930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.643930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.566799 (E_RNA) where: Base-Base interactions energy: -862.289 where: short stacking energy: -336.867 Base-Backbone interact. energy: 2.662 local terms energy: -322.940264 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: 13.923 (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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1604.499398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.499398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.303086 (E_RNA) where: Base-Base interactions energy: -1167.781 where: short stacking energy: -463.614 Base-Backbone interact. energy: -0.928 local terms energy: -459.594423 where: bonds (distance) C4'-P energy: -84.308 bonds (distance) P-C4' energy: -80.070 flat angles C4'-P-C4' energy: -100.243 flat angles P-C4'-P energy: -65.543 tors. eta vs tors. theta energy: -129.430 Dist. restrs. and SS energy: 23.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1584.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.257021 (E_RNA) where: Base-Base interactions energy: -1130.745 where: short stacking energy: -453.303 Base-Backbone interact. energy: -1.044 local terms energy: -460.468007 where: bonds (distance) C4'-P energy: -80.324 bonds (distance) P-C4' energy: -84.806 flat angles C4'-P-C4' energy: -97.406 flat angles P-C4'-P energy: -67.621 tors. eta vs tors. theta energy: -130.311 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1543.185269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.185269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.936529 (E_RNA) where: Base-Base interactions energy: -1104.797 where: short stacking energy: -458.428 Base-Backbone interact. energy: 1.580 local terms energy: -446.720257 where: bonds (distance) C4'-P energy: -78.133 bonds (distance) P-C4' energy: -85.779 flat angles C4'-P-C4' energy: -98.967 flat angles P-C4'-P energy: -58.419 tors. eta vs tors. theta energy: -125.422 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1497.330764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.330764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.959065 (E_RNA) where: Base-Base interactions energy: -1101.731 where: short stacking energy: -435.567 Base-Backbone interact. energy: -0.310 local terms energy: -402.917630 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -91.911 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1512.335044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.335044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.987748 (E_RNA) where: Base-Base interactions energy: -1095.599 where: short stacking energy: -416.220 Base-Backbone interact. energy: 0.071 local terms energy: -427.459602 where: bonds (distance) C4'-P energy: -81.741 bonds (distance) P-C4' energy: -72.439 flat angles C4'-P-C4' energy: -96.172 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -113.975 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1428.891539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.891539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.796795 (E_RNA) where: Base-Base interactions energy: -1030.902 where: short stacking energy: -406.967 Base-Backbone interact. energy: -1.728 local terms energy: -410.165929 where: bonds (distance) C4'-P energy: -70.408 bonds (distance) P-C4' energy: -77.646 flat angles C4'-P-C4' energy: -86.047 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -115.380 Dist. restrs. and SS energy: 13.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1328.416516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.423097 (E_RNA) where: Base-Base interactions energy: -955.262 where: short stacking energy: -398.684 Base-Backbone interact. energy: 6.024 local terms energy: -404.185425 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -79.266 flat angles C4'-P-C4' energy: -97.589 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -115.640 Dist. restrs. and SS energy: 25.007 (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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1281.547186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.547186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.275644 (E_RNA) where: Base-Base interactions energy: -957.215 where: short stacking energy: -391.561 Base-Backbone interact. energy: -4.199 local terms energy: -341.861897 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -78.252 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -102.941 Dist. restrs. and SS energy: 21.728 (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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1265.529113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.529113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.749898 (E_RNA) where: Base-Base interactions energy: -911.684 where: short stacking energy: -368.330 Base-Backbone interact. energy: -3.046 local terms energy: -376.019605 where: bonds (distance) C4'-P energy: -75.798 bonds (distance) P-C4' energy: -80.666 flat angles C4'-P-C4' energy: -71.558 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 25.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1161.379684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.379684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.674327 (E_RNA) where: Base-Base interactions energy: -854.938 where: short stacking energy: -320.612 Base-Backbone interact. energy: -0.572 local terms energy: -317.163772 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -74.289 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 11.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1599.520866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.520866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.963982 (E_RNA) where: Base-Base interactions energy: -1186.249 where: short stacking energy: -469.248 Base-Backbone interact. energy: -0.491 local terms energy: -435.224361 where: bonds (distance) C4'-P energy: -81.185 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -66.903 tors. eta vs tors. theta energy: -120.860 Dist. restrs. and SS energy: 22.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1587.342086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.342086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.534054 (E_RNA) where: Base-Base interactions energy: -1126.815 where: short stacking energy: -463.480 Base-Backbone interact. energy: -0.199 local terms energy: -468.520405 where: bonds (distance) C4'-P energy: -76.072 bonds (distance) P-C4' energy: -85.957 flat angles C4'-P-C4' energy: -102.566 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -137.104 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. 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: -1566.747609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.747609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.084588 (E_RNA) where: Base-Base interactions energy: -1122.128 where: short stacking energy: -449.959 Base-Backbone interact. energy: -0.750 local terms energy: -453.207130 where: bonds (distance) C4'-P energy: -78.674 bonds (distance) P-C4' energy: -80.499 flat angles C4'-P-C4' energy: -96.156 flat angles P-C4'-P energy: -72.074 tors. eta vs tors. theta energy: -125.805 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1515.855884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.855884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.630412 (E_RNA) where: Base-Base interactions energy: -1103.113 where: short stacking energy: -433.424 Base-Backbone interact. energy: -2.620 local terms energy: -417.896978 where: bonds (distance) C4'-P energy: -83.007 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -120.370 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1467.814272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.814272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.241285 (E_RNA) where: Base-Base interactions energy: -1061.951 where: short stacking energy: -432.665 Base-Backbone interact. energy: 0.554 local terms energy: -415.844328 where: bonds (distance) C4'-P energy: -75.360 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -95.402 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -117.998 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1396.443876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.443876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.138218 (E_RNA) where: Base-Base interactions energy: -1003.463 where: short stacking energy: -410.554 Base-Backbone interact. energy: -0.690 local terms energy: -403.984474 where: bonds (distance) C4'-P energy: -77.971 bonds (distance) P-C4' energy: -71.129 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -119.971 Dist. restrs. and SS energy: 11.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1339.328016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.328016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.199758 (E_RNA) where: Base-Base interactions energy: -971.556 where: short stacking energy: -396.293 Base-Backbone interact. energy: 0.288 local terms energy: -397.931462 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -82.269 flat angles P-C4'-P energy: -57.968 tors. eta vs tors. theta energy: -115.015 Dist. restrs. and SS energy: 29.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1226.745123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.745123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.933983 (E_RNA) where: Base-Base interactions energy: -893.134 where: short stacking energy: -370.208 Base-Backbone interact. energy: -1.393 local terms energy: -344.407367 where: bonds (distance) C4'-P energy: -67.604 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -92.756 Dist. restrs. and SS energy: 12.189 (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: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1265.689810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.689810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.029422 (E_RNA) where: Base-Base interactions energy: -922.446 where: short stacking energy: -360.379 Base-Backbone interact. energy: -1.044 local terms energy: -370.539518 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -73.276 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -106.651 Dist. restrs. and SS energy: 28.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1207.320214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.320214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.208275 (E_RNA) where: Base-Base interactions energy: -867.910 where: short stacking energy: -345.084 Base-Backbone interact. energy: 0.701 local terms energy: -357.999425 where: bonds (distance) C4'-P energy: -67.985 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -101.253 Dist. restrs. and SS energy: 17.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1638.271909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.271909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.768562 (E_RNA) where: Base-Base interactions energy: -1178.572 where: short stacking energy: -483.256 Base-Backbone interact. energy: 1.362 local terms energy: -466.559337 where: bonds (distance) C4'-P energy: -85.741 bonds (distance) P-C4' energy: -81.044 flat angles C4'-P-C4' energy: -106.931 flat angles P-C4'-P energy: -65.695 tors. eta vs tors. theta energy: -127.149 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1557.809064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.809064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.651184 (E_RNA) where: Base-Base interactions energy: -1122.698 where: short stacking energy: -429.679 Base-Backbone interact. energy: 0.308 local terms energy: -454.260490 where: bonds (distance) C4'-P energy: -85.707 bonds (distance) P-C4' energy: -81.832 flat angles C4'-P-C4' energy: -98.031 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -126.159 Dist. restrs. and SS energy: 18.842 (S_DIST_RNA) chem. 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: -1580.003808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.003808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.979276 (E_RNA) where: Base-Base interactions energy: -1126.930 where: short stacking energy: -460.986 Base-Backbone interact. energy: 1.276 local terms energy: -469.324681 where: bonds (distance) C4'-P energy: -81.649 bonds (distance) P-C4' energy: -83.308 flat angles C4'-P-C4' energy: -98.056 flat angles P-C4'-P energy: -66.923 tors. eta vs tors. theta energy: -139.388 Dist. restrs. and SS energy: 14.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1525.029726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.029726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.728658 (E_RNA) where: Base-Base interactions energy: -1103.239 where: short stacking energy: -456.569 Base-Backbone interact. energy: -0.725 local terms energy: -435.764999 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -81.348 flat angles C4'-P-C4' energy: -93.800 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -127.937 Dist. restrs. and SS energy: 14.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1497.476835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.476835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.854183 (E_RNA) where: Base-Base interactions energy: -1089.814 where: short stacking energy: -438.141 Base-Backbone interact. energy: -1.876 local terms energy: -416.163768 where: bonds (distance) C4'-P energy: -70.138 bonds (distance) P-C4' energy: -77.407 flat angles C4'-P-C4' energy: -92.423 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -119.728 Dist. restrs. and SS energy: 10.377 (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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1369.058668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.058668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.004064 (E_RNA) where: Base-Base interactions energy: -976.312 where: short stacking energy: -400.383 Base-Backbone interact. energy: 0.674 local terms energy: -407.365593 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -83.079 flat angles C4'-P-C4' energy: -88.215 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -109.685 Dist. restrs. and SS energy: 13.945 (S_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: 276 Temperature: 1.200000 Total energy: -1359.190764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.190764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.170074 (E_RNA) where: Base-Base interactions energy: -990.520 where: short stacking energy: -404.804 Base-Backbone interact. energy: -0.285 local terms energy: -394.365003 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -83.482 flat angles C4'-P-C4' energy: -78.179 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -114.046 Dist. restrs. and SS energy: 25.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1265.007473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.007473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.113652 (E_RNA) where: Base-Base interactions energy: -924.502 where: short stacking energy: -374.186 Base-Backbone interact. energy: -0.759 local terms energy: -361.852997 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: 22.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1245.105790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.105790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.929868 (E_RNA) where: Base-Base interactions energy: -889.447 where: short stacking energy: -353.989 Base-Backbone interact. energy: -0.746 local terms energy: -364.736250 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -83.584 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -97.336 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1215.983976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.983976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.739155 (E_RNA) where: Base-Base interactions energy: -904.662 where: short stacking energy: -375.993 Base-Backbone interact. energy: 7.754 local terms energy: -330.830534 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -82.421 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1643.289815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.289815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.699742 (E_RNA) where: Base-Base interactions energy: -1202.903 where: short stacking energy: -475.163 Base-Backbone interact. energy: 2.286 local terms energy: -449.082950 where: bonds (distance) C4'-P energy: -85.618 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -97.205 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -129.329 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1582.911267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.911267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.400650 (E_RNA) where: Base-Base interactions energy: -1145.431 where: short stacking energy: -473.081 Base-Backbone interact. energy: 1.915 local terms energy: -453.885190 where: bonds (distance) C4'-P energy: -80.211 bonds (distance) P-C4' energy: -76.938 flat angles C4'-P-C4' energy: -97.256 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -133.420 Dist. restrs. and SS energy: 14.489 (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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1540.394610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.394610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.511718 (E_RNA) where: Base-Base interactions energy: -1118.378 where: short stacking energy: -434.491 Base-Backbone interact. energy: -0.538 local terms energy: -439.595761 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -83.496 flat angles C4'-P-C4' energy: -107.251 flat angles P-C4'-P energy: -66.119 tors. eta vs tors. theta energy: -113.616 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1536.910585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.910585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.642848 (E_RNA) where: Base-Base interactions energy: -1102.405 where: short stacking energy: -456.498 Base-Backbone interact. energy: -3.636 local terms energy: -440.601971 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -76.420 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -125.600 Dist. restrs. and SS energy: 9.732 (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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1486.359974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.359974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.861489 (E_RNA) where: Base-Base interactions energy: -1088.796 where: short stacking energy: -440.154 Base-Backbone interact. energy: -3.248 local terms energy: -405.817299 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -87.726 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -121.922 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1362.275307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.275307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.643502 (E_RNA) where: Base-Base interactions energy: -973.306 where: short stacking energy: -392.893 Base-Backbone interact. energy: -0.352 local terms energy: -409.985636 where: bonds (distance) C4'-P energy: -78.187 bonds (distance) P-C4' energy: -76.080 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -110.139 Dist. restrs. and SS energy: 21.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1376.122742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.122742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.543170 (E_RNA) where: Base-Base interactions energy: -1002.650 where: short stacking energy: -395.254 Base-Backbone interact. energy: 0.725 local terms energy: -388.618222 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -82.106 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -53.840 tors. eta vs tors. theta energy: -112.207 Dist. restrs. and SS energy: 14.420 (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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1300.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.782249 (E_RNA) where: Base-Base interactions energy: -956.306 where: short stacking energy: -377.016 Base-Backbone interact. energy: -2.028 local terms energy: -370.448882 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -69.210 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -104.266 Dist. restrs. and SS energy: 28.631 (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: 277 Temperature: 1.300000 Total energy: -1251.767690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.767690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.933764 (E_RNA) where: Base-Base interactions energy: -900.962 where: short stacking energy: -360.517 Base-Backbone interact. energy: -2.239 local terms energy: -365.732546 where: bonds (distance) C4'-P energy: -75.147 bonds (distance) P-C4' energy: -87.810 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -93.132 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1169.504357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.504357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.699581 (E_RNA) where: Base-Base interactions energy: -845.230 where: short stacking energy: -337.177 Base-Backbone interact. energy: -2.268 local terms energy: -337.201091 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -71.162 flat angles C4'-P-C4' energy: -77.276 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: 15.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1641.010430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.010430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.379283 (E_RNA) where: Base-Base interactions energy: -1159.052 where: short stacking energy: -447.208 Base-Backbone interact. energy: -1.655 local terms energy: -485.672663 where: bonds (distance) C4'-P energy: -90.534 bonds (distance) P-C4' energy: -90.660 flat angles C4'-P-C4' energy: -104.183 flat angles P-C4'-P energy: -72.572 tors. eta vs tors. theta energy: -127.724 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1590.952103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.952103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.249949 (E_RNA) where: Base-Base interactions energy: -1140.678 where: short stacking energy: -478.046 Base-Backbone interact. energy: -1.363 local terms energy: -467.208730 where: bonds (distance) C4'-P energy: -93.196 bonds (distance) P-C4' energy: -82.329 flat angles C4'-P-C4' energy: -102.899 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -132.625 Dist. restrs. and SS energy: 18.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1548.644528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.644528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.227213 (E_RNA) where: Base-Base interactions energy: -1116.436 where: short stacking energy: -458.992 Base-Backbone interact. energy: 1.154 local terms energy: -446.945218 where: bonds (distance) C4'-P energy: -78.988 bonds (distance) P-C4' energy: -79.278 flat angles C4'-P-C4' energy: -100.642 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -120.845 Dist. restrs. and SS energy: 13.583 (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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1499.213012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.213012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.514796 (E_RNA) where: Base-Base interactions energy: -1085.956 where: short stacking energy: -418.850 Base-Backbone interact. energy: -1.122 local terms energy: -429.436487 where: bonds (distance) C4'-P energy: -66.608 bonds (distance) P-C4' energy: -84.774 flat angles C4'-P-C4' energy: -89.986 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -122.800 Dist. restrs. and SS energy: 17.302 (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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1492.251143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.251143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.049638 (E_RNA) where: Base-Base interactions energy: -1084.404 where: short stacking energy: -422.493 Base-Backbone interact. energy: -1.029 local terms energy: -415.616580 where: bonds (distance) C4'-P energy: -77.567 bonds (distance) P-C4' energy: -75.800 flat angles C4'-P-C4' energy: -89.889 flat angles P-C4'-P energy: -61.842 tors. eta vs tors. theta energy: -110.518 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1385.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.387634 (E_RNA) where: Base-Base interactions energy: -986.000 where: short stacking energy: -413.619 Base-Backbone interact. energy: 1.476 local terms energy: -424.863243 where: bonds (distance) C4'-P energy: -74.370 bonds (distance) P-C4' energy: -82.205 flat angles C4'-P-C4' energy: -93.016 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -114.225 Dist. restrs. and SS energy: 23.691 (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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1379.706734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.706734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.194982 (E_RNA) where: Base-Base interactions energy: -1003.715 where: short stacking energy: -387.378 Base-Backbone interact. energy: -4.576 local terms energy: -387.904128 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -90.089 flat angles P-C4'-P energy: -69.832 tors. eta vs tors. theta energy: -109.207 Dist. restrs. and SS energy: 16.488 (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: 278 Temperature: 1.250000 Total energy: -1312.856450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.856450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.447625 (E_RNA) where: Base-Base interactions energy: -942.559 where: short stacking energy: -370.087 Base-Backbone interact. energy: -2.313 local terms energy: -383.575290 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -84.327 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -94.892 Dist. restrs. and SS energy: 15.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1249.304962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.304962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.464113 (E_RNA) where: Base-Base interactions energy: -893.486 where: short stacking energy: -351.225 Base-Backbone interact. energy: 0.611 local terms energy: -368.588705 where: bonds (distance) C4'-P energy: -75.873 bonds (distance) P-C4' energy: -76.876 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -103.664 Dist. restrs. and SS energy: 12.159 (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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1221.704242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.704242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.974432 (E_RNA) where: Base-Base interactions energy: -912.101 where: short stacking energy: -349.674 Base-Backbone interact. energy: 7.458 local terms energy: -339.330725 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 22.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1613.724562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.724562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.156861 (E_RNA) where: Base-Base interactions energy: -1150.893 where: short stacking energy: -439.904 Base-Backbone interact. energy: -0.783 local terms energy: -467.481429 where: bonds (distance) C4'-P energy: -81.498 bonds (distance) P-C4' energy: -85.507 flat angles C4'-P-C4' energy: -100.712 flat angles P-C4'-P energy: -77.964 tors. eta vs tors. theta energy: -121.800 Dist. restrs. and SS energy: 5.432 (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: 279 Temperature: 0.950000 Total energy: -1592.062611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.062611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.687594 (E_RNA) where: Base-Base interactions energy: -1144.315 where: short stacking energy: -475.507 Base-Backbone interact. energy: -0.957 local terms energy: -464.416135 where: bonds (distance) C4'-P energy: -81.473 bonds (distance) P-C4' energy: -86.023 flat angles C4'-P-C4' energy: -93.652 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -136.852 Dist. restrs. and SS energy: 17.625 (S_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: 279 Temperature: 1.000000 Total energy: -1554.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.882501 (E_RNA) where: Base-Base interactions energy: -1110.088 where: short stacking energy: -461.009 Base-Backbone interact. energy: 0.845 local terms energy: -458.639347 where: bonds (distance) C4'-P energy: -91.183 bonds (distance) P-C4' energy: -76.399 flat angles C4'-P-C4' energy: -90.413 flat angles P-C4'-P energy: -65.121 tors. eta vs tors. theta energy: -135.524 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1515.520686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.520686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.832263 (E_RNA) where: Base-Base interactions energy: -1113.432 where: short stacking energy: -433.262 Base-Backbone interact. energy: 0.146 local terms energy: -416.546501 where: bonds (distance) C4'-P energy: -81.309 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -92.397 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -117.776 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1471.346450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.346450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.132580 (E_RNA) where: Base-Base interactions energy: -1050.269 where: short stacking energy: -438.714 Base-Backbone interact. energy: -0.488 local terms energy: -432.375634 where: bonds (distance) C4'-P energy: -82.598 bonds (distance) P-C4' energy: -75.587 flat angles C4'-P-C4' energy: -97.333 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -120.780 Dist. restrs. and SS energy: 11.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1421.498971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.498971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.709145 (E_RNA) where: Base-Base interactions energy: -1038.715 where: short stacking energy: -412.357 Base-Backbone interact. energy: 7.238 local terms energy: -413.231903 where: bonds (distance) C4'-P energy: -77.191 bonds (distance) P-C4' energy: -71.954 flat angles C4'-P-C4' energy: -93.126 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -111.758 Dist. restrs. and SS energy: 23.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1300.742547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.742547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.284908 (E_RNA) where: Base-Base interactions energy: -941.143 where: short stacking energy: -377.045 Base-Backbone interact. energy: -2.982 local terms energy: -373.160627 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -103.831 Dist. restrs. and SS energy: 16.542 (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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1282.911936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.911936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.938917 (E_RNA) where: Base-Base interactions energy: -931.918 where: short stacking energy: -385.646 Base-Backbone interact. energy: 0.341 local terms energy: -371.361652 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -98.350 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1261.253455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.253455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.015805 (E_RNA) where: Base-Base interactions energy: -916.382 where: short stacking energy: -372.498 Base-Backbone interact. energy: -0.940 local terms energy: -363.693818 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -81.633 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -96.972 Dist. restrs. and SS energy: 19.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1230.710397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.710397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.235021 (E_RNA) where: Base-Base interactions energy: -875.392 where: short stacking energy: -347.130 Base-Backbone interact. energy: -1.177 local terms energy: -369.665401 where: bonds (distance) C4'-P energy: -76.008 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -86.968 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -92.150 Dist. restrs. and SS energy: 15.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1623.941590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.941590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.864800 (E_RNA) where: Base-Base interactions energy: -1172.386 where: short stacking energy: -470.570 Base-Backbone interact. energy: -2.430 local terms energy: -456.048286 where: bonds (distance) C4'-P energy: -84.818 bonds (distance) P-C4' energy: -91.505 flat angles C4'-P-C4' energy: -92.377 flat angles P-C4'-P energy: -63.264 tors. eta vs tors. theta energy: -124.084 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1570.260015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.260015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.889962 (E_RNA) where: Base-Base interactions energy: -1121.403 where: short stacking energy: -449.773 Base-Backbone interact. energy: -1.825 local terms energy: -460.661681 where: bonds (distance) C4'-P energy: -86.059 bonds (distance) P-C4' energy: -80.440 flat angles C4'-P-C4' energy: -90.640 flat angles P-C4'-P energy: -70.060 tors. eta vs tors. theta energy: -133.463 Dist. restrs. and SS energy: 13.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1553.232933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.232933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.284485 (E_RNA) where: Base-Base interactions energy: -1142.254 where: short stacking energy: -451.538 Base-Backbone interact. energy: -1.024 local terms energy: -423.006417 where: bonds (distance) C4'-P energy: -74.955 bonds (distance) P-C4' energy: -70.803 flat angles C4'-P-C4' energy: -92.380 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -120.922 Dist. restrs. and SS energy: 13.052 (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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1511.794126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.794126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.417893 (E_RNA) where: Base-Base interactions energy: -1098.904 where: short stacking energy: -448.650 Base-Backbone interact. energy: -3.976 local terms energy: -421.538647 where: bonds (distance) C4'-P energy: -76.380 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -94.497 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -122.127 Dist. restrs. and SS energy: 12.624 (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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1474.580504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.580504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.196390 (E_RNA) where: Base-Base interactions energy: -1054.615 where: short stacking energy: -414.657 Base-Backbone interact. energy: -1.502 local terms energy: -430.078934 where: bonds (distance) C4'-P energy: -70.419 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -100.325 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -122.544 Dist. restrs. and SS energy: 11.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1388.057128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.057128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.658655 (E_RNA) where: Base-Base interactions energy: -1006.545 where: short stacking energy: -418.373 Base-Backbone interact. energy: -0.038 local terms energy: -402.075279 where: bonds (distance) C4'-P energy: -86.502 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -89.913 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -107.490 Dist. restrs. and SS energy: 20.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1327.877680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.877680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.436056 (E_RNA) where: Base-Base interactions energy: -983.213 where: short stacking energy: -384.150 Base-Backbone interact. energy: -0.121 local terms energy: -363.102468 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -84.404 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -100.828 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1287.057376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.057376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.936266 (E_RNA) where: Base-Base interactions energy: -935.689 where: short stacking energy: -395.908 Base-Backbone interact. energy: -3.496 local terms energy: -369.751887 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -79.471 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -52.071 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 21.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1255.807022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.807022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.795092 (E_RNA) where: Base-Base interactions energy: -903.962 where: short stacking energy: -349.979 Base-Backbone interact. energy: -0.188 local terms energy: -369.644965 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -83.946 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -96.456 Dist. restrs. and SS energy: 17.988 (S_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: -1220.285879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.285879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.176679 (E_RNA) where: Base-Base interactions energy: -903.826 where: short stacking energy: -358.137 Base-Backbone interact. energy: 0.095 local terms energy: -335.446580 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -69.312 flat angles C4'-P-C4' energy: -75.340 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -78.901 Dist. restrs. and SS energy: 18.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1621.076646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.076646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.137115 (E_RNA) where: Base-Base interactions energy: -1167.526 where: short stacking energy: -471.324 Base-Backbone interact. energy: 0.182 local terms energy: -462.793592 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -87.203 flat angles C4'-P-C4' energy: -92.427 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -129.349 Dist. restrs. and SS energy: 9.060 (S_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: 281 Temperature: 0.950000 Total energy: -1596.317828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.317828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.029105 (E_RNA) where: Base-Base interactions energy: -1165.420 where: short stacking energy: -448.244 Base-Backbone interact. energy: 0.094 local terms energy: -444.703034 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -86.439 flat angles C4'-P-C4' energy: -98.109 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -122.281 Dist. restrs. and SS energy: 13.711 (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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1556.213051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.213051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.393178 (E_RNA) where: Base-Base interactions energy: -1132.317 where: short stacking energy: -452.315 Base-Backbone interact. energy: -3.662 local terms energy: -426.414216 where: bonds (distance) C4'-P energy: -80.436 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -89.753 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -125.070 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1524.829500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.829500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.097510 (E_RNA) where: Base-Base interactions energy: -1107.706 where: short stacking energy: -440.676 Base-Backbone interact. energy: 4.821 local terms energy: -435.212348 where: bonds (distance) C4'-P energy: -73.270 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -91.062 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -125.489 Dist. restrs. and SS energy: 13.268 (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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1500.772613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.772613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.762174 (E_RNA) where: Base-Base interactions energy: -1085.381 where: short stacking energy: -451.223 Base-Backbone interact. energy: -1.566 local terms energy: -429.815546 where: bonds (distance) C4'-P energy: -84.090 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -90.563 flat angles P-C4'-P energy: -71.127 tors. eta vs tors. theta energy: -114.481 Dist. restrs. and SS energy: 15.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1410.420817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.420817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.084402 (E_RNA) where: Base-Base interactions energy: -1005.860 where: short stacking energy: -414.557 Base-Backbone interact. energy: 0.891 local terms energy: -420.114453 where: bonds (distance) C4'-P energy: -68.830 bonds (distance) P-C4' energy: -87.449 flat angles C4'-P-C4' energy: -91.507 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -123.569 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1286.109179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.109179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.277448 (E_RNA) where: Base-Base interactions energy: -947.562 where: short stacking energy: -369.866 Base-Backbone interact. energy: -0.821 local terms energy: -362.893974 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -72.431 flat angles C4'-P-C4' energy: -91.336 flat angles P-C4'-P energy: -50.008 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: 25.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1282.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.953327 (E_RNA) where: Base-Base interactions energy: -930.890 where: short stacking energy: -387.909 Base-Backbone interact. energy: -1.632 local terms energy: -366.431249 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -79.961 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -101.170 Dist. restrs. and SS energy: 16.693 (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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1278.776035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.776035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.244154 (E_RNA) where: Base-Base interactions energy: -941.868 where: short stacking energy: -377.479 Base-Backbone interact. energy: -2.361 local terms energy: -348.015080 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -77.307 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -97.768 Dist. restrs. and SS energy: 13.468 (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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1186.784425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.784425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.693218 (E_RNA) where: Base-Base interactions energy: -874.890 where: short stacking energy: -357.826 Base-Backbone interact. energy: 1.571 local terms energy: -336.373799 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: 22.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1619.826983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.826983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.727274 (E_RNA) where: Base-Base interactions energy: -1171.382 where: short stacking energy: -463.372 Base-Backbone interact. energy: -1.729 local terms energy: -453.616747 where: bonds (distance) C4'-P energy: -82.998 bonds (distance) P-C4' energy: -79.841 flat angles C4'-P-C4' energy: -97.226 flat angles P-C4'-P energy: -64.634 tors. eta vs tors. theta energy: -128.918 Dist. restrs. and SS energy: 6.900 (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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1622.519634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.519634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.321624 (E_RNA) where: Base-Base interactions energy: -1185.078 where: short stacking energy: -454.615 Base-Backbone interact. energy: 0.680 local terms energy: -450.923315 where: bonds (distance) C4'-P energy: -77.739 bonds (distance) P-C4' energy: -88.985 flat angles C4'-P-C4' energy: -100.294 flat angles P-C4'-P energy: -63.456 tors. eta vs tors. theta energy: -120.449 Dist. restrs. and SS energy: 12.802 (S_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: -1545.398462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.398462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.572843 (E_RNA) where: Base-Base interactions energy: -1118.672 where: short stacking energy: -437.809 Base-Backbone interact. energy: 2.359 local terms energy: -436.259802 where: bonds (distance) C4'-P energy: -76.967 bonds (distance) P-C4' energy: -87.068 flat angles C4'-P-C4' energy: -85.690 flat angles P-C4'-P energy: -64.383 tors. eta vs tors. theta energy: -122.151 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1546.088658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.088658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.921577 (E_RNA) where: Base-Base interactions energy: -1097.915 where: short stacking energy: -450.791 Base-Backbone interact. energy: -1.319 local terms energy: -455.687427 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -92.018 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -68.402 tors. eta vs tors. theta energy: -126.743 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1478.998203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.998203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.844432 (E_RNA) where: Base-Base interactions energy: -1065.344 where: short stacking energy: -440.499 Base-Backbone interact. energy: 0.939 local terms energy: -431.438995 where: bonds (distance) C4'-P energy: -80.183 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -93.815 flat angles P-C4'-P energy: -63.681 tors. eta vs tors. theta energy: -121.099 Dist. restrs. and SS energy: 16.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1402.195069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.195069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.944190 (E_RNA) where: Base-Base interactions energy: -999.441 where: short stacking energy: -396.949 Base-Backbone interact. energy: 0.193 local terms energy: -414.696973 where: bonds (distance) C4'-P energy: -76.509 bonds (distance) P-C4' energy: -85.276 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -60.483 tors. eta vs tors. theta energy: -118.646 Dist. restrs. and SS energy: 11.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1313.254626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.254626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.716570 (E_RNA) where: Base-Base interactions energy: -941.879 where: short stacking energy: -383.835 Base-Backbone interact. energy: 0.498 local terms energy: -391.335544 where: bonds (distance) C4'-P energy: -75.691 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -85.360 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -107.388 Dist. restrs. and SS energy: 19.462 (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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1257.691530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.691530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.551546 (E_RNA) where: Base-Base interactions energy: -947.735 where: short stacking energy: -385.528 Base-Backbone interact. energy: 6.874 local terms energy: -330.690645 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -97.989 Dist. restrs. and SS energy: 13.860 (S_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: 282 Temperature: 1.300000 Total energy: -1282.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.200013 (E_RNA) where: Base-Base interactions energy: -942.175 where: short stacking energy: -363.087 Base-Backbone interact. energy: -2.922 local terms energy: -355.102979 where: bonds (distance) C4'-P energy: -75.613 bonds (distance) P-C4' energy: -76.607 flat angles C4'-P-C4' energy: -72.159 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -96.024 Dist. restrs. and SS energy: 17.791 (S_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: -1207.122445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.122445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.628116 (E_RNA) where: Base-Base interactions energy: -863.580 where: short stacking energy: -352.290 Base-Backbone interact. energy: 0.569 local terms energy: -378.617686 where: bonds (distance) C4'-P energy: -75.207 bonds (distance) P-C4' energy: -71.978 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -89.374 Dist. restrs. and SS energy: 34.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1640.896656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.896656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.485465 (E_RNA) where: Base-Base interactions energy: -1173.838 where: short stacking energy: -482.929 Base-Backbone interact. energy: -0.275 local terms energy: -478.372191 where: bonds (distance) C4'-P energy: -88.622 bonds (distance) P-C4' energy: -89.972 flat angles C4'-P-C4' energy: -102.836 flat angles P-C4'-P energy: -66.822 tors. eta vs tors. theta energy: -130.119 Dist. restrs. and SS energy: 11.589 (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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1596.075679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.075679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.020137 (E_RNA) where: Base-Base interactions energy: -1165.986 where: short stacking energy: -460.183 Base-Backbone interact. energy: -0.698 local terms energy: -444.335218 where: bonds (distance) C4'-P energy: -77.832 bonds (distance) P-C4' energy: -79.753 flat angles C4'-P-C4' energy: -91.117 flat angles P-C4'-P energy: -73.141 tors. eta vs tors. theta energy: -122.492 Dist. restrs. and SS energy: 14.944 (S_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: -1521.098849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.098849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.559290 (E_RNA) where: Base-Base interactions energy: -1069.020 where: short stacking energy: -419.871 Base-Backbone interact. energy: -2.568 local terms energy: -455.970889 where: bonds (distance) C4'-P energy: -88.670 bonds (distance) P-C4' energy: -89.413 flat angles C4'-P-C4' energy: -101.924 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -120.066 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1505.162418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.162418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.035378 (E_RNA) where: Base-Base interactions energy: -1094.648 where: short stacking energy: -440.167 Base-Backbone interact. energy: -3.115 local terms energy: -413.272769 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -83.145 flat angles C4'-P-C4' energy: -87.746 flat angles P-C4'-P energy: -59.133 tors. eta vs tors. theta energy: -119.052 Dist. restrs. and SS energy: 5.873 (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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1490.004779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.004779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.544107 (E_RNA) where: Base-Base interactions energy: -1061.963 where: short stacking energy: -439.081 Base-Backbone interact. energy: -2.667 local terms energy: -439.914266 where: bonds (distance) C4'-P energy: -80.524 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -86.459 flat angles P-C4'-P energy: -62.642 tors. eta vs tors. theta energy: -130.242 Dist. restrs. and SS energy: 14.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1415.310049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.310049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.753359 (E_RNA) where: Base-Base interactions energy: -1032.618 where: short stacking energy: -416.979 Base-Backbone interact. energy: -1.204 local terms energy: -392.931218 where: bonds (distance) C4'-P energy: -67.819 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -90.483 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: 11.443 (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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1310.001580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.001580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.511236 (E_RNA) where: Base-Base interactions energy: -979.653 where: short stacking energy: -398.604 Base-Backbone interact. energy: 2.007 local terms energy: -368.865180 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -81.156 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -112.541 Dist. restrs. and SS energy: 36.510 (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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1292.055832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.055832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.759346 (E_RNA) where: Base-Base interactions energy: -946.506 where: short stacking energy: -387.013 Base-Backbone interact. energy: 2.511 local terms energy: -367.763898 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -76.161 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -100.264 Dist. restrs. and SS energy: 19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1229.849526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.849526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.836049 (E_RNA) where: Base-Base interactions energy: -907.332 where: short stacking energy: -363.095 Base-Backbone interact. energy: 0.485 local terms energy: -341.988776 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -81.251 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -87.287 Dist. restrs. and SS energy: 18.987 (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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1189.897379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.897379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.961771 (E_RNA) where: Base-Base interactions energy: -872.977 where: short stacking energy: -337.906 Base-Backbone interact. energy: 2.248 local terms energy: -338.232912 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -96.682 Dist. restrs. and SS energy: 19.064 (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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1621.867929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.867929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.027424 (E_RNA) where: Base-Base interactions energy: -1172.719 where: short stacking energy: -465.748 Base-Backbone interact. energy: -2.557 local terms energy: -456.751498 where: bonds (distance) C4'-P energy: -86.768 bonds (distance) P-C4' energy: -84.285 flat angles C4'-P-C4' energy: -90.417 flat angles P-C4'-P energy: -67.995 tors. eta vs tors. theta energy: -127.286 Dist. restrs. and SS energy: 10.159 (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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1596.863213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.863213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.175898 (E_RNA) where: Base-Base interactions energy: -1168.291 where: short stacking energy: -454.365 Base-Backbone interact. energy: -2.141 local terms energy: -443.743803 where: bonds (distance) C4'-P energy: -79.082 bonds (distance) P-C4' energy: -77.799 flat angles C4'-P-C4' energy: -99.118 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -126.004 Dist. restrs. and SS energy: 17.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1551.952680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.952680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.667383 (E_RNA) where: Base-Base interactions energy: -1104.740 where: short stacking energy: -443.223 Base-Backbone interact. energy: 0.580 local terms energy: -455.507114 where: bonds (distance) C4'-P energy: -90.849 bonds (distance) P-C4' energy: -86.498 flat angles C4'-P-C4' energy: -91.222 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -125.512 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1517.263327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.263327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.729833 (E_RNA) where: Base-Base interactions energy: -1082.606 where: short stacking energy: -445.557 Base-Backbone interact. energy: -2.588 local terms energy: -440.535814 where: bonds (distance) C4'-P energy: -76.674 bonds (distance) P-C4' energy: -78.404 flat angles C4'-P-C4' energy: -92.192 flat angles P-C4'-P energy: -67.607 tors. eta vs tors. theta energy: -125.659 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1472.550514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.550514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.978736 (E_RNA) where: Base-Base interactions energy: -1066.948 where: short stacking energy: -434.029 Base-Backbone interact. energy: -3.755 local terms energy: -412.276082 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -71.264 flat angles C4'-P-C4' energy: -88.404 flat angles P-C4'-P energy: -57.154 tors. eta vs tors. theta energy: -127.985 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: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1432.960067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.960067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.885271 (E_RNA) where: Base-Base interactions energy: -1039.540 where: short stacking energy: -414.004 Base-Backbone interact. energy: -1.902 local terms energy: -406.442989 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -79.714 flat angles C4'-P-C4' energy: -78.506 flat angles P-C4'-P energy: -68.600 tors. eta vs tors. theta energy: -116.481 Dist. restrs. and SS energy: 14.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1340.828239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.828239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.136926 (E_RNA) where: Base-Base interactions energy: -968.005 where: short stacking energy: -367.398 Base-Backbone interact. energy: 5.837 local terms energy: -394.968695 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -77.782 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -56.700 tors. eta vs tors. theta energy: -103.487 Dist. restrs. and SS energy: 16.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1281.327700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.327700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.032298 (E_RNA) where: Base-Base interactions energy: -924.633 where: short stacking energy: -366.845 Base-Backbone interact. energy: -0.488 local terms energy: -372.910541 where: bonds (distance) C4'-P energy: -66.216 bonds (distance) P-C4' energy: -73.917 flat angles C4'-P-C4' energy: -79.812 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -103.409 Dist. restrs. and SS energy: 16.705 (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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1201.511100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.511100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.538353 (E_RNA) where: Base-Base interactions energy: -877.127 where: short stacking energy: -339.056 Base-Backbone interact. energy: -0.148 local terms energy: -333.263420 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -91.100 Dist. restrs. and SS energy: 9.027 (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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1189.950434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.950434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.838957 (E_RNA) where: Base-Base interactions energy: -861.013 where: short stacking energy: -341.462 Base-Backbone interact. energy: -2.719 local terms energy: -339.106757 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -71.418 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -86.767 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1616.844844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.844844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.421614 (E_RNA) where: Base-Base interactions energy: -1146.239 where: short stacking energy: -459.536 Base-Backbone interact. energy: -1.893 local terms energy: -477.289699 where: bonds (distance) C4'-P energy: -91.382 bonds (distance) P-C4' energy: -90.060 flat angles C4'-P-C4' energy: -94.530 flat angles P-C4'-P energy: -71.838 tors. eta vs tors. theta energy: -129.480 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1599.030565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.030565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.685915 (E_RNA) where: Base-Base interactions energy: -1155.566 where: short stacking energy: -446.116 Base-Backbone interact. energy: -1.098 local terms energy: -459.021449 where: bonds (distance) C4'-P energy: -84.184 bonds (distance) P-C4' energy: -91.577 flat angles C4'-P-C4' energy: -88.417 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -124.733 Dist. restrs. and SS energy: 16.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1569.012869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.012869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.127725 (E_RNA) where: Base-Base interactions energy: -1136.176 where: short stacking energy: -448.796 Base-Backbone interact. energy: 2.720 local terms energy: -448.671898 where: bonds (distance) C4'-P energy: -80.714 bonds (distance) P-C4' energy: -82.354 flat angles C4'-P-C4' energy: -88.502 flat angles P-C4'-P energy: -71.192 tors. eta vs tors. theta energy: -125.909 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1490.313166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.313166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.507483 (E_RNA) where: Base-Base interactions energy: -1075.286 where: short stacking energy: -425.505 Base-Backbone interact. energy: 0.699 local terms energy: -424.920557 where: bonds (distance) C4'-P energy: -78.273 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -93.098 flat angles P-C4'-P energy: -64.420 tors. eta vs tors. theta energy: -113.298 Dist. restrs. and SS energy: 9.194 (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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1480.810128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.810128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.858052 (E_RNA) where: Base-Base interactions energy: -1065.942 where: short stacking energy: -430.979 Base-Backbone interact. energy: -0.415 local terms energy: -419.500130 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -91.014 flat angles P-C4'-P energy: -68.273 tors. eta vs tors. theta energy: -113.640 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1423.593557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.593557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.698658 (E_RNA) where: Base-Base interactions energy: -1051.853 where: short stacking energy: -413.337 Base-Backbone interact. energy: -4.682 local terms energy: -383.164084 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -118.564 Dist. restrs. and SS energy: 16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1364.555209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.555209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.926396 (E_RNA) where: Base-Base interactions energy: -988.880 where: short stacking energy: -408.741 Base-Backbone interact. energy: 0.845 local terms energy: -399.890920 where: bonds (distance) C4'-P energy: -68.170 bonds (distance) P-C4' energy: -75.032 flat angles C4'-P-C4' energy: -87.940 flat angles P-C4'-P energy: -57.866 tors. eta vs tors. theta energy: -110.884 Dist. restrs. and SS energy: 23.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1255.545150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.545150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.954635 (E_RNA) where: Base-Base interactions energy: -891.301 where: short stacking energy: -343.623 Base-Backbone interact. energy: -2.179 local terms energy: -382.475111 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -82.477 flat angles C4'-P-C4' energy: -89.696 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -96.467 Dist. restrs. and SS energy: 20.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1229.121488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.121488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.632548 (E_RNA) where: Base-Base interactions energy: -917.537 where: short stacking energy: -368.155 Base-Backbone interact. energy: 1.044 local terms energy: -338.139174 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -78.504 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -85.593 Dist. restrs. and SS energy: 25.511 (S_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: 285 Temperature: 1.350000 Total energy: -1186.584245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.584245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.388098 (E_RNA) where: Base-Base interactions energy: -852.260 where: short stacking energy: -332.123 Base-Backbone interact. energy: -1.047 local terms energy: -355.081104 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -78.253 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -90.368 Dist. restrs. and SS energy: 21.804 (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: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1633.570395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.570395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.825696 (E_RNA) where: Base-Base interactions energy: -1168.276 where: short stacking energy: -459.645 Base-Backbone interact. energy: -2.231 local terms energy: -472.318413 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -83.533 flat angles C4'-P-C4' energy: -101.023 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -133.245 Dist. restrs. and SS energy: 9.255 (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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1594.844524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.844524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.395253 (E_RNA) where: Base-Base interactions energy: -1174.342 where: short stacking energy: -449.902 Base-Backbone interact. energy: -1.068 local terms energy: -430.984928 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -79.781 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -118.108 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1543.308739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.308739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.136292 (E_RNA) where: Base-Base interactions energy: -1106.971 where: short stacking energy: -433.730 Base-Backbone interact. energy: -1.449 local terms energy: -445.716271 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -85.865 flat angles C4'-P-C4' energy: -89.141 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -122.070 Dist. restrs. and SS energy: 10.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1526.019525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.019525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.201845 (E_RNA) where: Base-Base interactions energy: -1096.102 where: short stacking energy: -449.980 Base-Backbone interact. energy: -0.395 local terms energy: -439.704276 where: bonds (distance) C4'-P energy: -70.453 bonds (distance) P-C4' energy: -84.559 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -63.154 tors. eta vs tors. theta energy: -130.195 Dist. restrs. and SS energy: 10.182 (S_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: 286 Temperature: 1.100000 Total energy: -1470.440910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.440910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.412634 (E_RNA) where: Base-Base interactions energy: -1064.895 where: short stacking energy: -423.058 Base-Backbone interact. energy: -1.266 local terms energy: -411.252339 where: bonds (distance) C4'-P energy: -84.338 bonds (distance) P-C4' energy: -73.349 flat angles C4'-P-C4' energy: -92.142 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -109.673 Dist. restrs. and SS energy: 6.972 (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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1453.554163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.554163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.074263 (E_RNA) where: Base-Base interactions energy: -1062.445 where: short stacking energy: -405.694 Base-Backbone interact. energy: 3.095 local terms energy: -411.724401 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -80.486 flat angles C4'-P-C4' energy: -87.942 flat angles P-C4'-P energy: -58.378 tors. eta vs tors. theta energy: -118.109 Dist. restrs. and SS energy: 17.520 (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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1324.421980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.421980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.733356 (E_RNA) where: Base-Base interactions energy: -960.449 where: short stacking energy: -391.875 Base-Backbone interact. energy: -2.143 local terms energy: -378.141267 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -99.697 Dist. restrs. and SS energy: 16.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1244.171360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.171360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.965245 (E_RNA) where: Base-Base interactions energy: -927.254 where: short stacking energy: -362.052 Base-Backbone interact. energy: -0.997 local terms energy: -351.714656 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -67.503 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -89.172 Dist. restrs. and SS energy: 35.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1253.822763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.822763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.825492 (E_RNA) where: Base-Base interactions energy: -927.870 where: short stacking energy: -368.004 Base-Backbone interact. energy: -3.546 local terms energy: -335.409813 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -84.398 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -94.095 Dist. restrs. and SS energy: 13.003 (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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1164.444676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.444676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.257488 (E_RNA) where: Base-Base interactions energy: -850.971 where: short stacking energy: -315.793 Base-Backbone interact. energy: -3.127 local terms energy: -338.158649 where: bonds (distance) C4'-P energy: -75.440 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: 27.813 (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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1610.398303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.398303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.298506 (E_RNA) where: Base-Base interactions energy: -1162.972 where: short stacking energy: -451.585 Base-Backbone interact. energy: -2.022 local terms energy: -456.303672 where: bonds (distance) C4'-P energy: -87.913 bonds (distance) P-C4' energy: -82.581 flat angles C4'-P-C4' energy: -94.296 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -126.225 Dist. restrs. and SS energy: 10.900 (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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1580.898383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.333302 (E_RNA) where: Base-Base interactions energy: -1151.201 where: short stacking energy: -452.151 Base-Backbone interact. energy: 0.558 local terms energy: -444.690283 where: bonds (distance) C4'-P energy: -79.373 bonds (distance) P-C4' energy: -84.004 flat angles C4'-P-C4' energy: -91.332 flat angles P-C4'-P energy: -64.565 tors. eta vs tors. theta energy: -125.417 Dist. restrs. and SS energy: 14.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1549.463185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.463185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.737979 (E_RNA) where: Base-Base interactions energy: -1117.016 where: short stacking energy: -448.383 Base-Backbone interact. energy: -2.706 local terms energy: -443.016020 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -86.333 flat angles C4'-P-C4' energy: -100.887 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -130.937 Dist. restrs. and SS energy: 13.275 (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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1536.250176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.250176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.902689 (E_RNA) where: Base-Base interactions energy: -1105.944 where: short stacking energy: -440.940 Base-Backbone interact. energy: -1.759 local terms energy: -438.199901 where: bonds (distance) C4'-P energy: -81.371 bonds (distance) P-C4' energy: -86.699 flat angles C4'-P-C4' energy: -88.574 flat angles P-C4'-P energy: -67.757 tors. eta vs tors. theta energy: -113.800 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1449.359455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.359455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.937282 (E_RNA) where: Base-Base interactions energy: -1066.919 where: short stacking energy: -417.804 Base-Backbone interact. energy: -0.247 local terms energy: -391.771876 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -66.866 flat angles C4'-P-C4' energy: -88.424 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -111.350 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1463.833257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.354678 (E_RNA) where: Base-Base interactions energy: -1084.703 where: short stacking energy: -420.571 Base-Backbone interact. energy: 0.779 local terms energy: -394.430771 where: bonds (distance) C4'-P energy: -73.886 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -82.752 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -118.220 Dist. restrs. and SS energy: 14.521 (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: 287 Temperature: 1.200000 Total energy: -1326.419784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.419784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.878703 (E_RNA) where: Base-Base interactions energy: -959.296 where: short stacking energy: -391.811 Base-Backbone interact. energy: -1.042 local terms energy: -386.541155 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -76.062 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -106.457 Dist. restrs. and SS energy: 20.459 (S_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: 287 Temperature: 1.250000 Total energy: -1304.368739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.368739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.927311 (E_RNA) where: Base-Base interactions energy: -942.234 where: short stacking energy: -388.816 Base-Backbone interact. energy: 0.839 local terms energy: -388.532350 where: bonds (distance) C4'-P energy: -65.369 bonds (distance) P-C4' energy: -70.251 flat angles C4'-P-C4' energy: -85.516 flat angles P-C4'-P energy: -66.012 tors. eta vs tors. theta energy: -101.385 Dist. restrs. and SS energy: 25.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1213.364602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.364602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.840689 (E_RNA) where: Base-Base interactions energy: -892.381 where: short stacking energy: -347.056 Base-Backbone interact. energy: -2.065 local terms energy: -346.394546 where: bonds (distance) C4'-P energy: -66.396 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -73.651 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -101.304 Dist. restrs. and SS energy: 27.476 (S_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: 287 Temperature: 1.350000 Total energy: -1151.589478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.589478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.767839 (E_RNA) where: Base-Base interactions energy: -858.343 where: short stacking energy: -337.902 Base-Backbone interact. energy: 4.037 local terms energy: -314.461879 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -83.118 Dist. restrs. and SS energy: 17.178 (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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1624.824648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.824648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.198883 (E_RNA) where: Base-Base interactions energy: -1174.898 where: short stacking energy: -476.113 Base-Backbone interact. energy: -3.330 local terms energy: -456.970902 where: bonds (distance) C4'-P energy: -75.767 bonds (distance) P-C4' energy: -80.187 flat angles C4'-P-C4' energy: -93.162 flat angles P-C4'-P energy: -74.267 tors. eta vs tors. theta energy: -133.588 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1583.728664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.728664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.914793 (E_RNA) where: Base-Base interactions energy: -1146.356 where: short stacking energy: -444.590 Base-Backbone interact. energy: -0.962 local terms energy: -450.596707 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -91.291 flat angles C4'-P-C4' energy: -100.763 flat angles P-C4'-P energy: -66.352 tors. eta vs tors. theta energy: -121.713 Dist. restrs. and SS energy: 14.186 (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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1540.952596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.952596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.715051 (E_RNA) where: Base-Base interactions energy: -1108.798 where: short stacking energy: -454.864 Base-Backbone interact. energy: -2.840 local terms energy: -438.077981 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -84.381 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -63.975 tors. eta vs tors. theta energy: -128.607 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1500.795128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.795128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.630446 (E_RNA) where: Base-Base interactions energy: -1059.672 where: short stacking energy: -446.594 Base-Backbone interact. energy: -1.002 local terms energy: -451.957005 where: bonds (distance) C4'-P energy: -77.288 bonds (distance) P-C4' energy: -86.372 flat angles C4'-P-C4' energy: -98.841 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -126.598 Dist. restrs. and SS energy: 11.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1461.377077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.377077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.348503 (E_RNA) where: Base-Base interactions energy: -1077.953 where: short stacking energy: -427.185 Base-Backbone interact. energy: 3.781 local terms energy: -399.176222 where: bonds (distance) C4'-P energy: -80.244 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -120.657 Dist. restrs. and SS energy: 11.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1424.258688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.258688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.699967 (E_RNA) where: Base-Base interactions energy: -1048.522 where: short stacking energy: -417.427 Base-Backbone interact. energy: 3.431 local terms energy: -390.608259 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -86.410 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -118.844 Dist. restrs. and SS energy: 11.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1351.418487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.418487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.674222 (E_RNA) where: Base-Base interactions energy: -981.359 where: short stacking energy: -395.569 Base-Backbone interact. energy: 0.775 local terms energy: -387.090235 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -76.260 flat angles C4'-P-C4' energy: -88.590 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -105.595 Dist. restrs. and SS energy: 16.256 (S_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: 288 Temperature: 1.250000 Total energy: -1290.881856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.881856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.845951 (E_RNA) where: Base-Base interactions energy: -939.256 where: short stacking energy: -378.094 Base-Backbone interact. energy: -0.105 local terms energy: -368.485318 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -75.797 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -91.459 Dist. restrs. and SS energy: 16.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1265.655716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.655716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.671752 (E_RNA) where: Base-Base interactions energy: -930.859 where: short stacking energy: -372.243 Base-Backbone interact. energy: 0.151 local terms energy: -348.963274 where: bonds (distance) C4'-P energy: -71.798 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -82.924 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -94.845 Dist. restrs. and SS energy: 14.016 (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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1201.884939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.884939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.190125 (E_RNA) where: Base-Base interactions energy: -876.033 where: short stacking energy: -329.916 Base-Backbone interact. energy: -0.848 local terms energy: -341.309495 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -94.383 Dist. restrs. and SS energy: 16.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1603.056667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.056667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.105133 (E_RNA) where: Base-Base interactions energy: -1156.622 where: short stacking energy: -454.217 Base-Backbone interact. energy: -0.033 local terms energy: -454.450520 where: bonds (distance) C4'-P energy: -78.374 bonds (distance) P-C4' energy: -86.804 flat angles C4'-P-C4' energy: -102.110 flat angles P-C4'-P energy: -60.267 tors. eta vs tors. theta energy: -126.896 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1567.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.968784 (E_RNA) where: Base-Base interactions energy: -1120.462 where: short stacking energy: -459.942 Base-Backbone interact. energy: -2.680 local terms energy: -453.826835 where: bonds (distance) C4'-P energy: -72.335 bonds (distance) P-C4' energy: -83.984 flat angles C4'-P-C4' energy: -99.017 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -135.135 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1537.540586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.540586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.174150 (E_RNA) where: Base-Base interactions energy: -1123.629 where: short stacking energy: -416.049 Base-Backbone interact. energy: -1.300 local terms energy: -429.244567 where: bonds (distance) C4'-P energy: -71.447 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -87.155 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -114.004 Dist. restrs. and SS energy: 16.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1523.572286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.572286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.330767 (E_RNA) where: Base-Base interactions energy: -1120.841 where: short stacking energy: -448.805 Base-Backbone interact. energy: 3.560 local terms energy: -413.049196 where: bonds (distance) C4'-P energy: -67.161 bonds (distance) P-C4' energy: -80.710 flat angles C4'-P-C4' energy: -92.215 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -124.830 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1483.221878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.221878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.870589 (E_RNA) where: Base-Base interactions energy: -1088.684 where: short stacking energy: -429.496 Base-Backbone interact. energy: -1.082 local terms energy: -405.103901 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -76.908 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -119.780 Dist. restrs. and SS energy: 11.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1462.750346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.750346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.707313 (E_RNA) where: Base-Base interactions energy: -1070.908 where: short stacking energy: -433.782 Base-Backbone interact. energy: 0.449 local terms energy: -396.248253 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -81.153 flat angles C4'-P-C4' energy: -80.444 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -115.716 Dist. restrs. and SS energy: 3.957 (S_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: -1345.977018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.977018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.041920 (E_RNA) where: Base-Base interactions energy: -959.900 where: short stacking energy: -380.225 Base-Backbone interact. energy: -1.259 local terms energy: -409.883657 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -84.595 flat angles C4'-P-C4' energy: -92.707 flat angles P-C4'-P energy: -60.310 tors. eta vs tors. theta energy: -107.244 Dist. restrs. and SS energy: 25.065 (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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1259.610914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.610914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.683461 (E_RNA) where: Base-Base interactions energy: -929.456 where: short stacking energy: -363.242 Base-Backbone interact. energy: 2.037 local terms energy: -349.263688 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -84.423 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -102.842 Dist. restrs. and SS energy: 17.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1243.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.613830 (E_RNA) where: Base-Base interactions energy: -916.607 where: short stacking energy: -367.930 Base-Backbone interact. energy: 0.499 local terms energy: -344.506083 where: bonds (distance) C4'-P energy: -65.326 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -90.256 Dist. restrs. and SS energy: 17.107 (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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1188.051664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.051664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.900178 (E_RNA) where: Base-Base interactions energy: -837.276 where: short stacking energy: -311.470 Base-Backbone interact. energy: -2.736 local terms energy: -360.888478 where: bonds (distance) C4'-P energy: -73.143 bonds (distance) P-C4' energy: -70.412 flat angles C4'-P-C4' energy: -82.662 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1606.034661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.034661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.001158 (E_RNA) where: Base-Base interactions energy: -1153.820 where: short stacking energy: -464.032 Base-Backbone interact. energy: -3.011 local terms energy: -455.170759 where: bonds (distance) C4'-P energy: -80.006 bonds (distance) P-C4' energy: -79.354 flat angles C4'-P-C4' energy: -101.435 flat angles P-C4'-P energy: -69.214 tors. eta vs tors. theta energy: -125.161 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1567.661455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.661455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.509318 (E_RNA) where: Base-Base interactions energy: -1107.200 where: short stacking energy: -422.324 Base-Backbone interact. energy: 2.562 local terms energy: -469.871464 where: bonds (distance) C4'-P energy: -87.971 bonds (distance) P-C4' energy: -97.567 flat angles C4'-P-C4' energy: -101.156 flat angles P-C4'-P energy: -64.260 tors. eta vs tors. theta energy: -118.919 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1540.378461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.378461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.166635 (E_RNA) where: Base-Base interactions energy: -1097.142 where: short stacking energy: -439.847 Base-Backbone interact. energy: 2.428 local terms energy: -451.451939 where: bonds (distance) C4'-P energy: -84.923 bonds (distance) P-C4' energy: -72.258 flat angles C4'-P-C4' energy: -103.664 flat angles P-C4'-P energy: -71.988 tors. eta vs tors. theta energy: -118.617 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1503.382173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.382173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.523016 (E_RNA) where: Base-Base interactions energy: -1101.754 where: short stacking energy: -428.541 Base-Backbone interact. energy: -3.315 local terms energy: -413.454112 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -79.875 flat angles C4'-P-C4' energy: -99.138 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -108.092 Dist. restrs. and SS energy: 15.141 (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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1486.793985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.793985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.268693 (E_RNA) where: Base-Base interactions energy: -1087.299 where: short stacking energy: -431.240 Base-Backbone interact. energy: 2.877 local terms energy: -418.846575 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -87.296 flat angles P-C4'-P energy: -52.675 tors. eta vs tors. theta energy: -121.923 Dist. restrs. and SS energy: 16.475 (S_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: 290 Temperature: 1.150000 Total energy: -1426.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.361366 (E_RNA) where: Base-Base interactions energy: -1051.257 where: short stacking energy: -425.229 Base-Backbone interact. energy: -2.289 local terms energy: -389.815758 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -88.213 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -116.301 Dist. restrs. and SS energy: 16.679 (S_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: -1348.075464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.075464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.558314 (E_RNA) where: Base-Base interactions energy: -966.545 where: short stacking energy: -393.860 Base-Backbone interact. energy: 0.226 local terms energy: -401.239678 where: bonds (distance) C4'-P energy: -73.988 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -79.204 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -106.879 Dist. restrs. and SS energy: 19.483 (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: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1265.931766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.931766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.538775 (E_RNA) where: Base-Base interactions energy: -918.240 where: short stacking energy: -366.701 Base-Backbone interact. energy: -0.724 local terms energy: -363.574785 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -73.816 flat angles C4'-P-C4' energy: -77.546 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -103.102 Dist. restrs. and SS energy: 16.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1240.018886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.018886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.869888 (E_RNA) where: Base-Base interactions energy: -929.233 where: short stacking energy: -367.059 Base-Backbone interact. energy: -3.447 local terms energy: -330.189577 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -71.849 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -96.334 Dist. restrs. and SS energy: 22.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1149.728831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.728831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.345057 (E_RNA) where: Base-Base interactions energy: -822.851 where: short stacking energy: -337.326 Base-Backbone interact. energy: -0.636 local terms energy: -345.858290 where: bonds (distance) C4'-P energy: -71.838 bonds (distance) P-C4' energy: -79.299 flat angles C4'-P-C4' energy: -78.000 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 19.616 (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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1609.764508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.764508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.926848 (E_RNA) where: Base-Base interactions energy: -1165.208 where: short stacking energy: -446.367 Base-Backbone interact. energy: 1.543 local terms energy: -452.262065 where: bonds (distance) C4'-P energy: -81.790 bonds (distance) P-C4' energy: -79.103 flat angles C4'-P-C4' energy: -98.569 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -123.764 Dist. restrs. and SS energy: 6.162 (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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1577.587283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.587283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.183069 (E_RNA) where: Base-Base interactions energy: -1136.858 where: short stacking energy: -462.243 Base-Backbone interact. energy: -2.049 local terms energy: -449.276529 where: bonds (distance) C4'-P energy: -82.506 bonds (distance) P-C4' energy: -80.821 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -61.180 tors. eta vs tors. theta energy: -129.259 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1544.806286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.806286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.995012 (E_RNA) where: Base-Base interactions energy: -1118.482 where: short stacking energy: -450.928 Base-Backbone interact. energy: -3.507 local terms energy: -431.005470 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -85.439 flat angles C4'-P-C4' energy: -88.128 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -120.656 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1510.575871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.575871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.349225 (E_RNA) where: Base-Base interactions energy: -1122.604 where: short stacking energy: -437.010 Base-Backbone interact. energy: -0.970 local terms energy: -410.775136 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -93.635 flat angles P-C4'-P energy: -60.680 tors. eta vs tors. theta energy: -120.977 Dist. restrs. and SS energy: 23.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1434.415989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.930056 (E_RNA) where: Base-Base interactions energy: -1049.261 where: short stacking energy: -406.627 Base-Backbone interact. energy: 7.529 local terms energy: -402.197897 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -83.369 flat angles C4'-P-C4' energy: -87.110 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -111.295 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: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1422.254924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.254924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.492195 (E_RNA) where: Base-Base interactions energy: -1032.015 where: short stacking energy: -420.430 Base-Backbone interact. energy: 1.189 local terms energy: -405.666591 where: bonds (distance) C4'-P energy: -61.402 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -67.253 tors. eta vs tors. theta energy: -120.603 Dist. restrs. and SS energy: 14.237 (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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1317.668647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.668647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.514211 (E_RNA) where: Base-Base interactions energy: -969.786 where: short stacking energy: -392.482 Base-Backbone interact. energy: 1.839 local terms energy: -371.567404 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -78.871 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -107.749 Dist. restrs. and SS energy: 21.846 (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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1263.905679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.905679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.260361 (E_RNA) where: Base-Base interactions energy: -920.613 where: short stacking energy: -365.656 Base-Backbone interact. energy: -3.850 local terms energy: -353.797380 where: bonds (distance) C4'-P energy: -65.879 bonds (distance) P-C4' energy: -68.989 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -95.802 Dist. restrs. and SS energy: 14.355 (S_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: 291 Temperature: 1.300000 Total energy: -1256.525698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.525698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.375278 (E_RNA) where: Base-Base interactions energy: -900.044 where: short stacking energy: -359.939 Base-Backbone interact. energy: -0.927 local terms energy: -370.404715 where: bonds (distance) C4'-P energy: -70.835 bonds (distance) P-C4' energy: -75.953 flat angles C4'-P-C4' energy: -74.315 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -101.480 Dist. restrs. and SS energy: 14.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1186.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.983837 (E_RNA) where: Base-Base interactions energy: -858.401 where: short stacking energy: -334.288 Base-Backbone interact. energy: -2.509 local terms energy: -336.074616 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -95.846 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1601.878180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.878180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.622042 (E_RNA) where: Base-Base interactions energy: -1149.496 where: short stacking energy: -449.778 Base-Backbone interact. energy: 0.400 local terms energy: -457.525705 where: bonds (distance) C4'-P energy: -82.601 bonds (distance) P-C4' energy: -82.225 flat angles C4'-P-C4' energy: -99.232 flat angles P-C4'-P energy: -65.359 tors. eta vs tors. theta energy: -128.109 Dist. restrs. and SS energy: 4.744 (S_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: 292 Temperature: 0.950000 Total energy: -1587.148994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.148994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.884753 (E_RNA) where: Base-Base interactions energy: -1132.031 where: short stacking energy: -461.477 Base-Backbone interact. energy: -0.717 local terms energy: -465.136954 where: bonds (distance) C4'-P energy: -81.383 bonds (distance) P-C4' energy: -84.820 flat angles C4'-P-C4' energy: -94.055 flat angles P-C4'-P energy: -71.147 tors. eta vs tors. theta energy: -133.732 Dist. restrs. and SS energy: 10.736 (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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1540.522306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.522306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.625952 (E_RNA) where: Base-Base interactions energy: -1091.897 where: short stacking energy: -443.080 Base-Backbone interact. energy: -2.213 local terms energy: -454.516766 where: bonds (distance) C4'-P energy: -84.648 bonds (distance) P-C4' energy: -82.516 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -73.470 tors. eta vs tors. theta energy: -123.406 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1531.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.566130 (E_RNA) where: Base-Base interactions energy: -1127.175 where: short stacking energy: -443.451 Base-Backbone interact. energy: -2.158 local terms energy: -420.233677 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -99.374 flat angles P-C4'-P energy: -59.978 tors. eta vs tors. theta energy: -122.009 Dist. restrs. and SS energy: 17.985 (S_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: 292 Temperature: 1.100000 Total energy: -1446.884240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.884240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.218691 (E_RNA) where: Base-Base interactions energy: -1063.092 where: short stacking energy: -426.128 Base-Backbone interact. energy: -2.859 local terms energy: -399.267761 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -88.884 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -108.702 Dist. restrs. and SS energy: 18.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1428.796188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.796188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.164672 (E_RNA) where: Base-Base interactions energy: -1028.641 where: short stacking energy: -417.764 Base-Backbone interact. energy: -3.721 local terms energy: -409.802640 where: bonds (distance) C4'-P energy: -80.629 bonds (distance) P-C4' energy: -83.453 flat angles C4'-P-C4' energy: -88.133 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -115.610 Dist. restrs. and SS energy: 13.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1332.131284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.131284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.241673 (E_RNA) where: Base-Base interactions energy: -986.009 where: short stacking energy: -390.579 Base-Backbone interact. energy: -1.503 local terms energy: -360.729935 where: bonds (distance) C4'-P energy: -65.610 bonds (distance) P-C4' energy: -73.311 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -103.471 Dist. restrs. and SS energy: 16.110 (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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1319.021478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.021478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.028813 (E_RNA) where: Base-Base interactions energy: -979.082 where: short stacking energy: -384.189 Base-Backbone interact. energy: 5.260 local terms energy: -370.206885 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -80.525 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -104.624 Dist. restrs. and SS energy: 25.007 (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: 292 Temperature: 1.300000 Total energy: -1239.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.274311 (E_RNA) where: Base-Base interactions energy: -919.663 where: short stacking energy: -390.825 Base-Backbone interact. energy: 3.249 local terms energy: -346.860146 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -100.103 Dist. restrs. and SS energy: 23.514 (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: 292 Temperature: 1.350000 Total energy: -1221.776895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.776895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.802050 (E_RNA) where: Base-Base interactions energy: -885.522 where: short stacking energy: -359.664 Base-Backbone interact. energy: 0.725 local terms energy: -353.005548 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -76.327 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -99.341 Dist. restrs. and SS energy: 16.025 (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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1619.203658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.203658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.793929 (E_RNA) where: Base-Base interactions energy: -1169.323 where: short stacking energy: -465.672 Base-Backbone interact. energy: -0.270 local terms energy: -456.200974 where: bonds (distance) C4'-P energy: -84.231 bonds (distance) P-C4' energy: -87.702 flat angles C4'-P-C4' energy: -91.038 flat angles P-C4'-P energy: -68.382 tors. eta vs tors. theta energy: -124.849 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1574.607590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.607590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.115258 (E_RNA) where: Base-Base interactions energy: -1121.906 where: short stacking energy: -467.114 Base-Backbone interact. energy: -0.316 local terms energy: -460.893294 where: bonds (distance) C4'-P energy: -70.473 bonds (distance) P-C4' energy: -86.034 flat angles C4'-P-C4' energy: -99.615 flat angles P-C4'-P energy: -70.727 tors. eta vs tors. theta energy: -134.045 Dist. restrs. and SS energy: 8.508 (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: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1536.171051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.171051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.308773 (E_RNA) where: Base-Base interactions energy: -1088.127 where: short stacking energy: -449.387 Base-Backbone interact. energy: -2.795 local terms energy: -453.386575 where: bonds (distance) C4'-P energy: -73.035 bonds (distance) P-C4' energy: -85.024 flat angles C4'-P-C4' energy: -93.786 flat angles P-C4'-P energy: -72.679 tors. eta vs tors. theta energy: -128.862 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: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1515.794186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.794186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.735191 (E_RNA) where: Base-Base interactions energy: -1120.459 where: short stacking energy: -443.979 Base-Backbone interact. energy: 0.093 local terms energy: -412.369264 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -94.902 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -127.107 Dist. restrs. and SS energy: 16.941 (S_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: 293 Temperature: 1.100000 Total energy: -1448.202586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.202586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.375249 (E_RNA) where: Base-Base interactions energy: -1054.723 where: short stacking energy: -431.480 Base-Backbone interact. energy: -2.200 local terms energy: -409.452313 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -80.383 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -119.031 Dist. restrs. and SS energy: 18.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1361.356361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.356361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.752760 (E_RNA) where: Base-Base interactions energy: -992.398 where: short stacking energy: -397.240 Base-Backbone interact. energy: 1.177 local terms energy: -384.531733 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -83.925 flat angles C4'-P-C4' energy: -83.673 flat angles P-C4'-P energy: -48.966 tors. eta vs tors. theta energy: -105.444 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1346.807949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.807949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.321191 (E_RNA) where: Base-Base interactions energy: -982.606 where: short stacking energy: -396.253 Base-Backbone interact. energy: 0.973 local terms energy: -390.688092 where: bonds (distance) C4'-P energy: -68.786 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -57.655 tors. eta vs tors. theta energy: -116.523 Dist. restrs. and SS energy: 25.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1348.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.486327 (E_RNA) where: Base-Base interactions energy: -978.211 where: short stacking energy: -390.392 Base-Backbone interact. energy: -2.156 local terms energy: -387.118524 where: bonds (distance) C4'-P energy: -69.364 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -85.963 flat angles P-C4'-P energy: -58.445 tors. eta vs tors. theta energy: -108.643 Dist. restrs. and SS energy: 19.128 (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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1238.715051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.715051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.450089 (E_RNA) where: Base-Base interactions energy: -890.385 where: short stacking energy: -365.057 Base-Backbone interact. energy: -1.099 local terms energy: -374.966403 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -78.737 flat angles C4'-P-C4' energy: -87.506 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 27.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1196.477630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.477630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.031821 (E_RNA) where: Base-Base interactions energy: -860.038 where: short stacking energy: -324.748 Base-Backbone interact. energy: -0.101 local terms energy: -359.893002 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -79.609 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -100.469 Dist. restrs. and SS energy: 23.554 (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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1608.849647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.849647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.349765 (E_RNA) where: Base-Base interactions energy: -1145.231 where: short stacking energy: -466.030 Base-Backbone interact. energy: 2.469 local terms energy: -470.587885 where: bonds (distance) C4'-P energy: -83.462 bonds (distance) P-C4' energy: -93.849 flat angles C4'-P-C4' energy: -98.874 flat angles P-C4'-P energy: -68.919 tors. eta vs tors. theta energy: -125.484 Dist. restrs. and SS energy: 4.500 (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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1602.457265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.457265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.538759 (E_RNA) where: Base-Base interactions energy: -1154.701 where: short stacking energy: -484.430 Base-Backbone interact. energy: -2.815 local terms energy: -452.022708 where: bonds (distance) C4'-P energy: -83.072 bonds (distance) P-C4' energy: -80.723 flat angles C4'-P-C4' energy: -93.152 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -136.572 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. 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: -1556.111184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.111184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.054078 (E_RNA) where: Base-Base interactions energy: -1118.061 where: short stacking energy: -436.249 Base-Backbone interact. energy: -1.059 local terms energy: -444.934139 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -88.441 flat angles C4'-P-C4' energy: -90.163 flat angles P-C4'-P energy: -76.628 tors. eta vs tors. theta energy: -122.556 Dist. restrs. and SS energy: 7.943 (S_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: -1507.631729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.631729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.855373 (E_RNA) where: Base-Base interactions energy: -1112.719 where: short stacking energy: -439.280 Base-Backbone interact. energy: 3.306 local terms energy: -417.442588 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -88.459 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -122.432 Dist. restrs. and SS energy: 19.224 (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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1452.702083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.702083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.631020 (E_RNA) where: Base-Base interactions energy: -1050.835 where: short stacking energy: -431.720 Base-Backbone interact. energy: 0.174 local terms energy: -420.970801 where: bonds (distance) C4'-P energy: -80.764 bonds (distance) P-C4' energy: -82.236 flat angles C4'-P-C4' energy: -85.724 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -120.982 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1377.323368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.323368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.430228 (E_RNA) where: Base-Base interactions energy: -1001.397 where: short stacking energy: -396.760 Base-Backbone interact. energy: -2.447 local terms energy: -383.585773 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -99.953 Dist. restrs. and SS energy: 10.107 (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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1379.139552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.139552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.439107 (E_RNA) where: Base-Base interactions energy: -999.811 where: short stacking energy: -401.811 Base-Backbone interact. energy: -4.353 local terms energy: -392.274512 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -77.629 flat angles C4'-P-C4' energy: -91.542 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -114.038 Dist. restrs. and SS energy: 17.300 (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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1359.883961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.883961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.701303 (E_RNA) where: Base-Base interactions energy: -995.556 where: short stacking energy: -418.880 Base-Backbone interact. energy: -2.870 local terms energy: -385.276156 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -83.979 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -113.944 Dist. restrs. and SS energy: 23.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1228.676582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.676582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.216694 (E_RNA) where: Base-Base interactions energy: -917.925 where: short stacking energy: -362.102 Base-Backbone interact. energy: 0.067 local terms energy: -335.358546 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -60.939 tors. eta vs tors. theta energy: -88.882 Dist. restrs. and SS energy: 24.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1207.594882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.594882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.344163 (E_RNA) where: Base-Base interactions energy: -893.113 where: short stacking energy: -358.853 Base-Backbone interact. energy: -2.252 local terms energy: -329.978534 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -65.226 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -102.922 Dist. restrs. and SS energy: 17.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1633.045598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.045598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.524288 (E_RNA) where: Base-Base interactions energy: -1175.745 where: short stacking energy: -467.121 Base-Backbone interact. energy: -2.265 local terms energy: -459.513986 where: bonds (distance) C4'-P energy: -88.633 bonds (distance) P-C4' energy: -90.372 flat angles C4'-P-C4' energy: -93.372 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -132.621 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: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1581.369790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.369790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.943018 (E_RNA) where: Base-Base interactions energy: -1125.476 where: short stacking energy: -433.106 Base-Backbone interact. energy: -4.483 local terms energy: -456.984543 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -94.150 flat angles C4'-P-C4' energy: -90.326 flat angles P-C4'-P energy: -72.845 tors. eta vs tors. theta energy: -122.915 Dist. restrs. and SS energy: 5.573 (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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1554.567912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.567912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.883515 (E_RNA) where: Base-Base interactions energy: -1100.680 where: short stacking energy: -455.583 Base-Backbone interact. energy: -1.014 local terms energy: -460.189895 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -94.693 flat angles C4'-P-C4' energy: -98.308 flat angles P-C4'-P energy: -64.262 tors. eta vs tors. theta energy: -127.960 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1470.056567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.056567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.081683 (E_RNA) where: Base-Base interactions energy: -1055.187 where: short stacking energy: -430.905 Base-Backbone interact. energy: 2.685 local terms energy: -432.580261 where: bonds (distance) C4'-P energy: -79.619 bonds (distance) P-C4' energy: -77.450 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -61.514 tors. eta vs tors. theta energy: -122.768 Dist. restrs. and SS energy: 15.025 (S_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: -1497.216756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.216756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.305684 (E_RNA) where: Base-Base interactions energy: -1094.736 where: short stacking energy: -440.398 Base-Backbone interact. energy: -1.386 local terms energy: -419.183117 where: bonds (distance) C4'-P energy: -86.774 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -93.353 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -115.920 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1387.875514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.875514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.321496 (E_RNA) where: Base-Base interactions energy: -1008.904 where: short stacking energy: -422.743 Base-Backbone interact. energy: 0.656 local terms energy: -392.073611 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -78.834 flat angles C4'-P-C4' energy: -96.689 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -113.269 Dist. restrs. and SS energy: 12.446 (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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1349.548288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.548288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.704272 (E_RNA) where: Base-Base interactions energy: -984.403 where: short stacking energy: -395.205 Base-Backbone interact. energy: -0.870 local terms energy: -381.431766 where: bonds (distance) C4'-P energy: -63.582 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -62.492 tors. eta vs tors. theta energy: -106.975 Dist. restrs. and SS energy: 17.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1343.072848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.072848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.852029 (E_RNA) where: Base-Base interactions energy: -993.493 where: short stacking energy: -411.142 Base-Backbone interact. energy: -0.365 local terms energy: -365.994201 where: bonds (distance) C4'-P energy: -61.616 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -60.768 tors. eta vs tors. theta energy: -113.164 Dist. restrs. and SS energy: 16.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1252.016684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.016684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.521932 (E_RNA) where: Base-Base interactions energy: -911.049 where: short stacking energy: -359.091 Base-Backbone interact. energy: -1.231 local terms energy: -355.242440 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -91.791 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -100.291 Dist. restrs. and SS energy: 15.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1194.739727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.739727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.156065 (E_RNA) where: Base-Base interactions energy: -879.183 where: short stacking energy: -339.828 Base-Backbone interact. energy: 5.557 local terms energy: -336.530644 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -85.942 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: 15.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1603.108659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.108659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.366667 (E_RNA) where: Base-Base interactions energy: -1147.983 where: short stacking energy: -473.341 Base-Backbone interact. energy: -1.989 local terms energy: -459.394802 where: bonds (distance) C4'-P energy: -96.775 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -131.477 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1583.802672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.802672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.589173 (E_RNA) where: Base-Base interactions energy: -1150.704 where: short stacking energy: -449.790 Base-Backbone interact. energy: -0.891 local terms energy: -439.994063 where: bonds (distance) C4'-P energy: -79.634 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -94.819 flat angles P-C4'-P energy: -66.699 tors. eta vs tors. theta energy: -127.446 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1529.661546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.661546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.774161 (E_RNA) where: Base-Base interactions energy: -1088.141 where: short stacking energy: -445.747 Base-Backbone interact. energy: 0.213 local terms energy: -447.845534 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -76.307 flat angles C4'-P-C4' energy: -99.483 flat angles P-C4'-P energy: -74.252 tors. eta vs tors. theta energy: -123.878 Dist. restrs. and SS energy: 6.113 (S_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: 296 Temperature: 1.050000 Total energy: -1497.525699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.525699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.580817 (E_RNA) where: Base-Base interactions energy: -1068.523 where: short stacking energy: -428.113 Base-Backbone interact. energy: -1.223 local terms energy: -440.834860 where: bonds (distance) C4'-P energy: -83.651 bonds (distance) P-C4' energy: -81.335 flat angles C4'-P-C4' energy: -87.195 flat angles P-C4'-P energy: -66.175 tors. eta vs tors. theta energy: -122.479 Dist. restrs. and SS energy: 13.055 (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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1458.026913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.026913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.147482 (E_RNA) where: Base-Base interactions energy: -1053.931 where: short stacking energy: -422.349 Base-Backbone interact. energy: 1.104 local terms energy: -420.321200 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -79.209 flat angles C4'-P-C4' energy: -91.831 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -114.965 Dist. restrs. and SS energy: 15.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1345.821443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.821443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.518589 (E_RNA) where: Base-Base interactions energy: -977.557 where: short stacking energy: -399.983 Base-Backbone interact. energy: 0.644 local terms energy: -390.605061 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -67.690 flat angles C4'-P-C4' energy: -87.007 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -106.652 Dist. restrs. and SS energy: 21.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1307.565830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.565830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.381121 (E_RNA) where: Base-Base interactions energy: -936.291 where: short stacking energy: -368.568 Base-Backbone interact. energy: -0.539 local terms energy: -388.550400 where: bonds (distance) C4'-P energy: -71.399 bonds (distance) P-C4' energy: -77.519 flat angles C4'-P-C4' energy: -76.858 flat angles P-C4'-P energy: -64.706 tors. eta vs tors. theta energy: -98.069 Dist. restrs. and SS energy: 17.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1365.852190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.852190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.007800 (E_RNA) where: Base-Base interactions energy: -1006.091 where: short stacking energy: -396.229 Base-Backbone interact. energy: -1.854 local terms energy: -369.062793 where: bonds (distance) C4'-P energy: -74.153 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -77.861 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1220.149068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.149068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.999367 (E_RNA) where: Base-Base interactions energy: -880.737 where: short stacking energy: -352.087 Base-Backbone interact. energy: -0.082 local terms energy: -369.180448 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -70.440 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: -84.388 Dist. restrs. and SS energy: 29.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1221.102057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.102057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.888515 (E_RNA) where: Base-Base interactions energy: -906.212 where: short stacking energy: -352.442 Base-Backbone interact. energy: -4.094 local terms energy: -341.583034 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -79.963 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -89.440 Dist. restrs. and SS energy: 30.786 (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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1600.487919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.487919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.302575 (E_RNA) where: Base-Base interactions energy: -1131.966 where: short stacking energy: -457.446 Base-Backbone interact. energy: -0.986 local terms energy: -475.349962 where: bonds (distance) C4'-P energy: -90.389 bonds (distance) P-C4' energy: -95.938 flat angles C4'-P-C4' energy: -89.866 flat angles P-C4'-P energy: -70.495 tors. eta vs tors. theta energy: -128.663 Dist. restrs. and SS energy: 7.815 (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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1584.782926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.782926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.715775 (E_RNA) where: Base-Base interactions energy: -1140.008 where: short stacking energy: -456.725 Base-Backbone interact. energy: -2.163 local terms energy: -451.544290 where: bonds (distance) C4'-P energy: -80.901 bonds (distance) P-C4' energy: -85.168 flat angles C4'-P-C4' energy: -100.380 flat angles P-C4'-P energy: -62.630 tors. eta vs tors. theta energy: -122.465 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1546.069529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.069529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.999745 (E_RNA) where: Base-Base interactions energy: -1101.841 where: short stacking energy: -441.751 Base-Backbone interact. energy: -0.511 local terms energy: -453.648586 where: bonds (distance) C4'-P energy: -74.354 bonds (distance) P-C4' energy: -76.655 flat angles C4'-P-C4' energy: -100.054 flat angles P-C4'-P energy: -72.794 tors. eta vs tors. theta energy: -129.791 Dist. restrs. and SS energy: 9.930 (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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1490.380071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.380071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.655707 (E_RNA) where: Base-Base interactions energy: -1086.924 where: short stacking energy: -430.968 Base-Backbone interact. energy: -0.794 local terms energy: -412.937825 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -95.384 flat angles P-C4'-P energy: -65.749 tors. eta vs tors. theta energy: -114.393 Dist. restrs. and SS energy: 10.276 (S_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: 297 Temperature: 1.100000 Total energy: -1521.171470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.171470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.761017 (E_RNA) where: Base-Base interactions energy: -1107.819 where: short stacking energy: -434.994 Base-Backbone interact. energy: 1.486 local terms energy: -429.428668 where: bonds (distance) C4'-P energy: -79.073 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -92.147 flat angles P-C4'-P energy: -58.393 tors. eta vs tors. theta energy: -121.503 Dist. restrs. and SS energy: 14.590 (S_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: 297 Temperature: 1.150000 Total energy: -1379.322387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.322387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.907254 (E_RNA) where: Base-Base interactions energy: -1003.184 where: short stacking energy: -400.650 Base-Backbone interact. energy: -5.766 local terms energy: -389.956939 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -73.713 flat angles C4'-P-C4' energy: -87.619 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -104.967 Dist. restrs. and SS energy: 19.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1308.128874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.128874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.784064 (E_RNA) where: Base-Base interactions energy: -946.459 where: short stacking energy: -378.437 Base-Backbone interact. energy: -1.535 local terms energy: -374.789852 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -78.680 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -101.813 Dist. restrs. and SS energy: 14.655 (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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1351.391271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.391271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.989048 (E_RNA) where: Base-Base interactions energy: -982.822 where: short stacking energy: -391.609 Base-Backbone interact. energy: -2.491 local terms energy: -386.676037 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -72.521 flat angles C4'-P-C4' energy: -86.493 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -107.932 Dist. restrs. and SS energy: 20.598 (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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1211.523934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.523934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.986241 (E_RNA) where: Base-Base interactions energy: -919.378 where: short stacking energy: -371.076 Base-Backbone interact. energy: 7.698 local terms energy: -327.306658 where: bonds (distance) C4'-P energy: -69.900 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -104.105 Dist. restrs. and SS energy: 27.462 (S_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: 297 Temperature: 1.350000 Total energy: -1201.884725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.884725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.280348 (E_RNA) where: Base-Base interactions energy: -888.201 where: short stacking energy: -346.196 Base-Backbone interact. energy: 7.773 local terms energy: -350.851907 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 29.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1606.454555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.454555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.020154 (E_RNA) where: Base-Base interactions energy: -1154.818 where: short stacking energy: -462.799 Base-Backbone interact. energy: -1.291 local terms energy: -456.911001 where: bonds (distance) C4'-P energy: -79.165 bonds (distance) P-C4' energy: -91.094 flat angles C4'-P-C4' energy: -91.071 flat angles P-C4'-P energy: -69.955 tors. eta vs tors. theta energy: -125.626 Dist. restrs. and SS energy: 6.566 (S_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: 298 Temperature: 0.950000 Total energy: -1569.594491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.594491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.364056 (E_RNA) where: Base-Base interactions energy: -1128.748 where: short stacking energy: -453.954 Base-Backbone interact. energy: -0.112 local terms energy: -449.503755 where: bonds (distance) C4'-P energy: -79.481 bonds (distance) P-C4' energy: -83.866 flat angles C4'-P-C4' energy: -97.705 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -133.415 Dist. restrs. and SS energy: 8.770 (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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1531.366990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.366990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.281784 (E_RNA) where: Base-Base interactions energy: -1088.668 where: short stacking energy: -432.424 Base-Backbone interact. energy: -2.258 local terms energy: -451.355143 where: bonds (distance) C4'-P energy: -86.539 bonds (distance) P-C4' energy: -89.884 flat angles C4'-P-C4' energy: -95.940 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -118.899 Dist. restrs. and SS energy: 10.915 (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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1485.549601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.549601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.869989 (E_RNA) where: Base-Base interactions energy: -1066.865 where: short stacking energy: -429.077 Base-Backbone interact. energy: -1.296 local terms energy: -422.708434 where: bonds (distance) C4'-P energy: -87.238 bonds (distance) P-C4' energy: -79.364 flat angles C4'-P-C4' energy: -93.807 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -110.110 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1457.643945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.643945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.331846 (E_RNA) where: Base-Base interactions energy: -1067.388 where: short stacking energy: -394.463 Base-Backbone interact. energy: -3.130 local terms energy: -398.813799 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -74.282 flat angles C4'-P-C4' energy: -92.154 flat angles P-C4'-P energy: -62.335 tors. eta vs tors. theta energy: -103.928 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1355.049282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.049282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.651887 (E_RNA) where: Base-Base interactions energy: -980.658 where: short stacking energy: -392.812 Base-Backbone interact. energy: -2.707 local terms energy: -391.286720 where: bonds (distance) C4'-P energy: -79.850 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -90.807 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -98.623 Dist. restrs. and SS energy: 19.603 (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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1357.404439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.404439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.157272 (E_RNA) where: Base-Base interactions energy: -992.424 where: short stacking energy: -401.698 Base-Backbone interact. energy: -0.018 local terms energy: -378.715160 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -70.925 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 13.753 (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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1290.164602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.164602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.748302 (E_RNA) where: Base-Base interactions energy: -931.853 where: short stacking energy: -376.634 Base-Backbone interact. energy: 0.868 local terms energy: -373.763575 where: bonds (distance) C4'-P energy: -71.875 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -97.714 Dist. restrs. and SS energy: 14.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1237.752217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.752217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.582718 (E_RNA) where: Base-Base interactions energy: -892.869 where: short stacking energy: -367.739 Base-Backbone interact. energy: -0.924 local terms energy: -375.790360 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -85.856 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -95.127 Dist. restrs. and SS energy: 31.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1205.004259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.004259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.701998 (E_RNA) where: Base-Base interactions energy: -906.587 where: short stacking energy: -354.222 Base-Backbone interact. energy: 4.886 local terms energy: -329.000641 where: bonds (distance) C4'-P energy: -75.417 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -72.145 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: 25.698 (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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1606.093062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.093062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.071011 (E_RNA) where: Base-Base interactions energy: -1145.733 where: short stacking energy: -458.862 Base-Backbone interact. energy: 1.361 local terms energy: -467.698692 where: bonds (distance) C4'-P energy: -83.411 bonds (distance) P-C4' energy: -92.811 flat angles C4'-P-C4' energy: -101.604 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: -127.999 Dist. restrs. and SS energy: 5.978 (S_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: 299 Temperature: 0.950000 Total energy: -1579.659382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.659382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.807348 (E_RNA) where: Base-Base interactions energy: -1132.011 where: short stacking energy: -460.660 Base-Backbone interact. energy: 1.873 local terms energy: -456.668751 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -94.203 flat angles C4'-P-C4' energy: -84.931 flat angles P-C4'-P energy: -75.387 tors. eta vs tors. theta energy: -133.352 Dist. restrs. and SS energy: 7.148 (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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1537.406144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.406144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.844720 (E_RNA) where: Base-Base interactions energy: -1098.004 where: short stacking energy: -448.857 Base-Backbone interact. energy: -1.689 local terms energy: -450.152068 where: bonds (distance) C4'-P energy: -85.424 bonds (distance) P-C4' energy: -81.318 flat angles C4'-P-C4' energy: -100.853 flat angles P-C4'-P energy: -59.208 tors. eta vs tors. theta energy: -123.349 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1512.225267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.225267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.079352 (E_RNA) where: Base-Base interactions energy: -1076.875 where: short stacking energy: -428.415 Base-Backbone interact. energy: -2.395 local terms energy: -438.809067 where: bonds (distance) C4'-P energy: -90.832 bonds (distance) P-C4' energy: -82.565 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -123.599 Dist. restrs. and SS energy: 5.854 (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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1468.227137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.227137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.306981 (E_RNA) where: Base-Base interactions energy: -1066.093 where: short stacking energy: -440.827 Base-Backbone interact. energy: -3.323 local terms energy: -410.891105 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -91.711 flat angles P-C4'-P energy: -66.066 tors. eta vs tors. theta energy: -117.036 Dist. restrs. and SS energy: 12.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1396.218114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.218114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.487482 (E_RNA) where: Base-Base interactions energy: -1007.885 where: short stacking energy: -407.426 Base-Backbone interact. energy: -2.241 local terms energy: -400.361896 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -110.343 Dist. restrs. and SS energy: 14.269 (S_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: -1304.903341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.903341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.303295 (E_RNA) where: Base-Base interactions energy: -951.836 where: short stacking energy: -390.156 Base-Backbone interact. energy: -1.402 local terms energy: -371.064956 where: bonds (distance) C4'-P energy: -72.971 bonds (distance) P-C4' energy: -67.773 flat angles C4'-P-C4' energy: -79.756 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -102.771 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1313.103234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.103234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.835196 (E_RNA) where: Base-Base interactions energy: -974.102 where: short stacking energy: -390.582 Base-Backbone interact. energy: -0.434 local terms energy: -350.299766 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: 11.732 (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: 299 Temperature: 1.300000 Total energy: -1218.441553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.441553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.567577 (E_RNA) where: Base-Base interactions energy: -897.534 where: short stacking energy: -356.022 Base-Backbone interact. energy: -1.099 local terms energy: -341.934949 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -82.198 flat angles C4'-P-C4' energy: -70.616 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -90.812 Dist. restrs. and SS energy: 22.126 (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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1174.381624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.381624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.164829 (E_RNA) where: Base-Base interactions energy: -857.770 where: short stacking energy: -344.595 Base-Backbone interact. energy: 2.036 local terms energy: -339.431362 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -82.839 flat angles C4'-P-C4' energy: -70.106 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 20.783 (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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1600.503190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.503190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.686165 (E_RNA) where: Base-Base interactions energy: -1149.955 where: short stacking energy: -436.957 Base-Backbone interact. energy: -1.608 local terms energy: -454.123112 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -89.392 flat angles C4'-P-C4' energy: -98.776 flat angles P-C4'-P energy: -65.245 tors. eta vs tors. theta energy: -125.043 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1581.281953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.281953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.056148 (E_RNA) where: Base-Base interactions energy: -1145.095 where: short stacking energy: -471.743 Base-Backbone interact. energy: 0.511 local terms energy: -445.472277 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -79.692 flat angles C4'-P-C4' energy: -100.595 flat angles P-C4'-P energy: -66.025 tors. eta vs tors. theta energy: -136.286 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1530.590795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.590795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.689140 (E_RNA) where: Base-Base interactions energy: -1101.588 where: short stacking energy: -436.391 Base-Backbone interact. energy: -1.020 local terms energy: -436.081031 where: bonds (distance) C4'-P energy: -76.843 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -130.186 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1509.833848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.833848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.637740 (E_RNA) where: Base-Base interactions energy: -1078.767 where: short stacking energy: -443.512 Base-Backbone interact. energy: -1.389 local terms energy: -441.481969 where: bonds (distance) C4'-P energy: -91.877 bonds (distance) P-C4' energy: -76.084 flat angles C4'-P-C4' energy: -88.309 flat angles P-C4'-P energy: -56.608 tors. eta vs tors. theta energy: -128.604 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1460.108954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.108954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.693186 (E_RNA) where: Base-Base interactions energy: -1062.353 where: short stacking energy: -431.147 Base-Backbone interact. energy: 3.299 local terms energy: -412.638425 where: bonds (distance) C4'-P energy: -77.567 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -85.876 flat angles P-C4'-P energy: -57.290 tors. eta vs tors. theta energy: -119.685 Dist. restrs. and SS energy: 11.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1396.545294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.545294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.849043 (E_RNA) where: Base-Base interactions energy: -987.814 where: short stacking energy: -382.307 Base-Backbone interact. energy: -2.061 local terms energy: -416.973262 where: bonds (distance) C4'-P energy: -82.543 bonds (distance) P-C4' energy: -75.440 flat angles C4'-P-C4' energy: -86.175 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -114.003 Dist. restrs. and SS energy: 10.304 (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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1349.032953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.032953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.512915 (E_RNA) where: Base-Base interactions energy: -978.673 where: short stacking energy: -417.238 Base-Backbone interact. energy: -0.092 local terms energy: -387.747545 where: bonds (distance) C4'-P energy: -86.929 bonds (distance) P-C4' energy: -76.444 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: 17.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1253.719578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.719578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.883582 (E_RNA) where: Base-Base interactions energy: -928.397 where: short stacking energy: -362.317 Base-Backbone interact. energy: 0.585 local terms energy: -344.071572 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -98.987 Dist. restrs. and SS energy: 18.164 (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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1235.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.365909 (E_RNA) where: Base-Base interactions energy: -905.922 where: short stacking energy: -369.975 Base-Backbone interact. energy: 3.169 local terms energy: -352.612150 where: bonds (distance) C4'-P energy: -70.574 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -100.909 Dist. restrs. and SS energy: 19.431 (S_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: -1187.439436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.439436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.601843 (E_RNA) where: Base-Base interactions energy: -865.023 where: short stacking energy: -336.699 Base-Backbone interact. energy: 0.299 local terms energy: -347.878345 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -76.586 flat angles C4'-P-C4' energy: -85.446 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: 25.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1602.447518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.447518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.276959 (E_RNA) where: Base-Base interactions energy: -1153.026 where: short stacking energy: -445.892 Base-Backbone interact. energy: -1.959 local terms energy: -450.292090 where: bonds (distance) C4'-P energy: -84.097 bonds (distance) P-C4' energy: -81.685 flat angles C4'-P-C4' energy: -96.834 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: -123.981 Dist. restrs. and SS energy: 2.829 (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: 301 Temperature: 0.950000 Total energy: -1575.531276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.531276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.262360 (E_RNA) where: Base-Base interactions energy: -1150.188 where: short stacking energy: -467.661 Base-Backbone interact. energy: 1.682 local terms energy: -433.756426 where: bonds (distance) C4'-P energy: -72.889 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -95.790 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: -122.677 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1542.571806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.571806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.958354 (E_RNA) where: Base-Base interactions energy: -1091.168 where: short stacking energy: -450.476 Base-Backbone interact. energy: -1.011 local terms energy: -455.779548 where: bonds (distance) C4'-P energy: -92.886 bonds (distance) P-C4' energy: -82.892 flat angles C4'-P-C4' energy: -92.731 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -127.617 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1491.154900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.154900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.428982 (E_RNA) where: Base-Base interactions energy: -1075.975 where: short stacking energy: -428.319 Base-Backbone interact. energy: 0.023 local terms energy: -430.476496 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -83.599 flat angles C4'-P-C4' energy: -91.438 flat angles P-C4'-P energy: -63.312 tors. eta vs tors. theta energy: -114.001 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1490.862559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.862559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.449558 (E_RNA) where: Base-Base interactions energy: -1099.960 where: short stacking energy: -443.036 Base-Backbone interact. energy: -1.149 local terms energy: -406.341011 where: bonds (distance) C4'-P energy: -71.575 bonds (distance) P-C4' energy: -78.663 flat angles C4'-P-C4' energy: -88.818 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -114.952 Dist. restrs. and SS energy: 16.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1408.860572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.860572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.307618 (E_RNA) where: Base-Base interactions energy: -1025.103 where: short stacking energy: -412.182 Base-Backbone interact. energy: 2.188 local terms energy: -396.391835 where: bonds (distance) C4'-P energy: -74.092 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -92.027 flat angles P-C4'-P energy: -57.297 tors. eta vs tors. theta energy: -111.600 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1302.620485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.620485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.522948 (E_RNA) where: Base-Base interactions energy: -964.802 where: short stacking energy: -382.953 Base-Backbone interact. energy: -0.838 local terms energy: -348.882565 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -67.603 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -89.370 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1256.896546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.896546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.345486 (E_RNA) where: Base-Base interactions energy: -890.513 where: short stacking energy: -361.124 Base-Backbone interact. energy: -0.161 local terms energy: -384.671941 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -90.617 flat angles P-C4'-P energy: -62.737 tors. eta vs tors. theta energy: -93.538 Dist. restrs. and SS energy: 18.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1249.564618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.564618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.119497 (E_RNA) where: Base-Base interactions energy: -900.214 where: short stacking energy: -350.917 Base-Backbone interact. energy: 3.027 local terms energy: -366.932087 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -76.041 flat angles C4'-P-C4' energy: -78.866 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -97.940 Dist. restrs. and SS energy: 14.555 (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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1188.170594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.170594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.370638 (E_RNA) where: Base-Base interactions energy: -874.410 where: short stacking energy: -340.843 Base-Backbone interact. energy: 6.125 local terms energy: -340.085472 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -66.960 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -101.259 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1597.121344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.943720 (E_RNA) where: Base-Base interactions energy: -1157.419 where: short stacking energy: -461.896 Base-Backbone interact. energy: -2.583 local terms energy: -442.941995 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -85.414 flat angles C4'-P-C4' energy: -96.141 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -133.979 Dist. restrs. and SS energy: 5.822 (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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1582.676770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.676770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.281039 (E_RNA) where: Base-Base interactions energy: -1149.966 where: short stacking energy: -460.906 Base-Backbone interact. energy: -0.677 local terms energy: -435.638040 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -90.584 flat angles C4'-P-C4' energy: -91.388 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -131.066 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1530.061517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.061517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.518347 (E_RNA) where: Base-Base interactions energy: -1111.165 where: short stacking energy: -414.407 Base-Backbone interact. energy: -2.233 local terms energy: -422.120394 where: bonds (distance) C4'-P energy: -77.646 bonds (distance) P-C4' energy: -77.585 flat angles C4'-P-C4' energy: -88.810 flat angles P-C4'-P energy: -61.995 tors. eta vs tors. theta energy: -116.085 Dist. restrs. and SS energy: 5.457 (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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1489.892170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.892170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.996983 (E_RNA) where: Base-Base interactions energy: -1070.610 where: short stacking energy: -445.258 Base-Backbone interact. energy: -2.039 local terms energy: -432.348354 where: bonds (distance) C4'-P energy: -71.524 bonds (distance) P-C4' energy: -80.373 flat angles C4'-P-C4' energy: -90.082 flat angles P-C4'-P energy: -65.231 tors. eta vs tors. theta energy: -125.138 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1475.436268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.436268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.239358 (E_RNA) where: Base-Base interactions energy: -1082.791 where: short stacking energy: -426.072 Base-Backbone interact. energy: -0.311 local terms energy: -411.137740 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -81.351 flat angles C4'-P-C4' energy: -89.217 flat angles P-C4'-P energy: -58.314 tors. eta vs tors. theta energy: -115.331 Dist. restrs. and SS energy: 18.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1407.120863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.120863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.378232 (E_RNA) where: Base-Base interactions energy: -1016.006 where: short stacking energy: -381.755 Base-Backbone interact. energy: 1.359 local terms energy: -399.731490 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -90.125 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -110.462 Dist. restrs. and SS energy: 7.257 (S_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: 302 Temperature: 1.200000 Total energy: -1349.656311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.656311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.497054 (E_RNA) where: Base-Base interactions energy: -978.916 where: short stacking energy: -379.182 Base-Backbone interact. energy: 1.525 local terms energy: -388.105119 where: bonds (distance) C4'-P energy: -83.139 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -96.069 Dist. restrs. and SS energy: 15.841 (S_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: 302 Temperature: 1.250000 Total energy: -1247.958199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.958199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.090883 (E_RNA) where: Base-Base interactions energy: -927.165 where: short stacking energy: -375.161 Base-Backbone interact. energy: 0.290 local terms energy: -333.215711 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -92.137 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -97.397 Dist. restrs. and SS energy: 12.133 (S_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: -1227.888305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.888305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.590127 (E_RNA) where: Base-Base interactions energy: -876.681 where: short stacking energy: -347.144 Base-Backbone interact. energy: -1.564 local terms energy: -368.345414 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -70.192 flat angles C4'-P-C4' energy: -85.274 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -90.793 Dist. restrs. and SS energy: 18.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1234.726330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.726330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.712785 (E_RNA) where: Base-Base interactions energy: -914.954 where: short stacking energy: -363.162 Base-Backbone interact. energy: 0.436 local terms energy: -330.195004 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -93.601 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1607.511609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.511609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.588542 (E_RNA) where: Base-Base interactions energy: -1143.622 where: short stacking energy: -470.829 Base-Backbone interact. energy: -1.434 local terms energy: -467.532592 where: bonds (distance) C4'-P energy: -87.743 bonds (distance) P-C4' energy: -79.580 flat angles C4'-P-C4' energy: -96.223 flat angles P-C4'-P energy: -76.108 tors. eta vs tors. theta energy: -127.878 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1592.019319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.019319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.177295 (E_RNA) where: Base-Base interactions energy: -1150.379 where: short stacking energy: -462.472 Base-Backbone interact. energy: -2.168 local terms energy: -444.630678 where: bonds (distance) C4'-P energy: -82.641 bonds (distance) P-C4' energy: -74.867 flat angles C4'-P-C4' energy: -94.116 flat angles P-C4'-P energy: -63.086 tors. eta vs tors. theta energy: -129.921 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. 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: -1565.372261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.372261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.922275 (E_RNA) where: Base-Base interactions energy: -1124.212 where: short stacking energy: -448.021 Base-Backbone interact. energy: -1.727 local terms energy: -452.982840 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -77.020 flat angles C4'-P-C4' energy: -100.039 flat angles P-C4'-P energy: -68.017 tors. eta vs tors. theta energy: -128.199 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1495.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.895248 (E_RNA) where: Base-Base interactions energy: -1078.003 where: short stacking energy: -454.584 Base-Backbone interact. energy: 1.180 local terms energy: -435.072194 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -92.935 flat angles P-C4'-P energy: -61.887 tors. eta vs tors. theta energy: -125.947 Dist. restrs. and SS energy: 16.703 (S_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: -1471.634452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.634452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.346654 (E_RNA) where: Base-Base interactions energy: -1091.868 where: short stacking energy: -435.217 Base-Backbone interact. energy: 6.144 local terms energy: -398.622528 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -78.310 flat angles C4'-P-C4' energy: -79.275 flat angles P-C4'-P energy: -61.684 tors. eta vs tors. theta energy: -119.562 Dist. restrs. and SS energy: 12.712 (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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1409.833179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.833179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.582143 (E_RNA) where: Base-Base interactions energy: -1011.114 where: short stacking energy: -423.224 Base-Backbone interact. energy: 2.660 local terms energy: -417.127822 where: bonds (distance) C4'-P energy: -70.618 bonds (distance) P-C4' energy: -83.581 flat angles C4'-P-C4' energy: -83.576 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -122.245 Dist. restrs. and SS energy: 15.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1356.643832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.643832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.370692 (E_RNA) where: Base-Base interactions energy: -991.003 where: short stacking energy: -413.772 Base-Backbone interact. energy: 0.533 local terms energy: -379.900342 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -108.142 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1252.284158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.370845 (E_RNA) where: Base-Base interactions energy: -929.434 where: short stacking energy: -342.569 Base-Backbone interact. energy: 0.397 local terms energy: -338.334113 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -90.515 Dist. restrs. and SS energy: 15.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1230.490618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.490618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.407875 (E_RNA) where: Base-Base interactions energy: -904.002 where: short stacking energy: -362.845 Base-Backbone interact. energy: -1.684 local terms energy: -346.721944 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -90.350 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: 21.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1228.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.562275 (E_RNA) where: Base-Base interactions energy: -897.613 where: short stacking energy: -368.887 Base-Backbone interact. energy: -1.909 local terms energy: -343.040477 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -47.056 tors. eta vs tors. theta energy: -106.182 Dist. restrs. and SS energy: 14.272 (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: 304 Temperature: 0.900000 Total energy: -1614.081707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.081707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.400713 (E_RNA) where: Base-Base interactions energy: -1152.712 where: short stacking energy: -471.155 Base-Backbone interact. energy: -2.421 local terms energy: -467.267618 where: bonds (distance) C4'-P energy: -86.490 bonds (distance) P-C4' energy: -88.650 flat angles C4'-P-C4' energy: -93.228 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -131.226 Dist. restrs. and SS energy: 8.319 (S_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: 304 Temperature: 0.950000 Total energy: -1591.678489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.678489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.460055 (E_RNA) where: Base-Base interactions energy: -1156.052 where: short stacking energy: -446.938 Base-Backbone interact. energy: -1.495 local terms energy: -437.912811 where: bonds (distance) C4'-P energy: -72.711 bonds (distance) P-C4' energy: -84.728 flat angles C4'-P-C4' energy: -89.796 flat angles P-C4'-P energy: -64.736 tors. eta vs tors. theta energy: -125.943 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1551.793395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.793395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.196665 (E_RNA) where: Base-Base interactions energy: -1102.292 where: short stacking energy: -463.283 Base-Backbone interact. energy: -1.520 local terms energy: -461.384608 where: bonds (distance) C4'-P energy: -87.906 bonds (distance) P-C4' energy: -80.120 flat angles C4'-P-C4' energy: -101.706 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -135.128 Dist. restrs. and SS energy: 13.403 (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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1499.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.516417 (E_RNA) where: Base-Base interactions energy: -1081.972 where: short stacking energy: -438.687 Base-Backbone interact. energy: -1.265 local terms energy: -430.278829 where: bonds (distance) C4'-P energy: -78.906 bonds (distance) P-C4' energy: -84.951 flat angles C4'-P-C4' energy: -95.918 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -115.585 Dist. restrs. and SS energy: 14.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1447.800888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.800888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.697455 (E_RNA) where: Base-Base interactions energy: -1036.072 where: short stacking energy: -410.052 Base-Backbone interact. energy: -1.369 local terms energy: -423.256361 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -82.353 flat angles C4'-P-C4' energy: -91.652 flat angles P-C4'-P energy: -63.907 tors. eta vs tors. theta energy: -126.784 Dist. restrs. and SS energy: 12.897 (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: 304 Temperature: 1.150000 Total energy: -1433.507938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.507938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.614219 (E_RNA) where: Base-Base interactions energy: -1061.329 where: short stacking energy: -423.085 Base-Backbone interact. energy: 5.155 local terms energy: -391.440082 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -69.795 flat angles C4'-P-C4' energy: -90.837 flat angles P-C4'-P energy: -56.022 tors. eta vs tors. theta energy: -112.927 Dist. restrs. and SS energy: 14.106 (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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1349.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.198695 (E_RNA) where: Base-Base interactions energy: -980.997 where: short stacking energy: -406.558 Base-Backbone interact. energy: -1.539 local terms energy: -390.662416 where: bonds (distance) C4'-P energy: -69.708 bonds (distance) P-C4' energy: -79.101 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -57.329 tors. eta vs tors. theta energy: -109.401 Dist. restrs. and SS energy: 23.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1259.880570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.880570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.605442 (E_RNA) where: Base-Base interactions energy: -914.960 where: short stacking energy: -383.588 Base-Backbone interact. energy: 1.062 local terms energy: -363.707587 where: bonds (distance) C4'-P energy: -72.096 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -80.948 flat angles P-C4'-P energy: -59.423 tors. eta vs tors. theta energy: -96.532 Dist. restrs. and SS energy: 17.725 (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: 304 Temperature: 1.300000 Total energy: -1202.545230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.545230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.242748 (E_RNA) where: Base-Base interactions energy: -869.986 where: short stacking energy: -362.552 Base-Backbone interact. energy: -1.050 local terms energy: -349.206789 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -70.567 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: 17.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1226.955529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.955529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.628731 (E_RNA) where: Base-Base interactions energy: -855.239 where: short stacking energy: -338.048 Base-Backbone interact. energy: -0.712 local terms energy: -390.678355 where: bonds (distance) C4'-P energy: -74.786 bonds (distance) P-C4' energy: -86.470 flat angles C4'-P-C4' energy: -78.206 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -98.606 Dist. restrs. and SS energy: 19.673 (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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1615.022371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.022371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.177978 (E_RNA) where: Base-Base interactions energy: -1151.763 where: short stacking energy: -467.191 Base-Backbone interact. energy: -2.331 local terms energy: -468.084202 where: bonds (distance) C4'-P energy: -79.150 bonds (distance) P-C4' energy: -91.147 flat angles C4'-P-C4' energy: -101.028 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -132.693 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1592.690608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.690608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.680050 (E_RNA) where: Base-Base interactions energy: -1129.790 where: short stacking energy: -447.159 Base-Backbone interact. energy: 0.001 local terms energy: -466.891343 where: bonds (distance) C4'-P energy: -87.819 bonds (distance) P-C4' energy: -82.416 flat angles C4'-P-C4' energy: -96.440 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -132.940 Dist. restrs. and SS energy: 3.989 (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: 305 Temperature: 1.000000 Total energy: -1551.663520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.663520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.055329 (E_RNA) where: Base-Base interactions energy: -1114.605 where: short stacking energy: -449.356 Base-Backbone interact. energy: 5.634 local terms energy: -453.084648 where: bonds (distance) C4'-P energy: -82.177 bonds (distance) P-C4' energy: -83.572 flat angles C4'-P-C4' energy: -96.367 flat angles P-C4'-P energy: -60.944 tors. eta vs tors. theta energy: -130.024 Dist. restrs. and SS energy: 10.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1507.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.127797 (E_RNA) where: Base-Base interactions energy: -1082.554 where: short stacking energy: -431.945 Base-Backbone interact. energy: -0.676 local terms energy: -434.897673 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -80.043 flat angles C4'-P-C4' energy: -87.725 flat angles P-C4'-P energy: -66.059 tors. eta vs tors. theta energy: -119.645 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1454.812433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.812433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.376927 (E_RNA) where: Base-Base interactions energy: -1050.245 where: short stacking energy: -430.604 Base-Backbone interact. energy: -4.606 local terms energy: -413.525287 where: bonds (distance) C4'-P energy: -71.351 bonds (distance) P-C4' energy: -77.829 flat angles C4'-P-C4' energy: -89.315 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -124.549 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1435.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.312935 (E_RNA) where: Base-Base interactions energy: -1063.230 where: short stacking energy: -417.600 Base-Backbone interact. energy: 1.651 local terms energy: -384.734194 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -115.223 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1365.101253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.101253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.523315 (E_RNA) where: Base-Base interactions energy: -985.078 where: short stacking energy: -398.977 Base-Backbone interact. energy: -0.688 local terms energy: -403.756467 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -81.097 flat angles C4'-P-C4' energy: -86.857 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -113.514 Dist. restrs. and SS energy: 24.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1252.214378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.214378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.404670 (E_RNA) where: Base-Base interactions energy: -915.499 where: short stacking energy: -366.561 Base-Backbone interact. energy: -0.133 local terms energy: -352.773134 where: bonds (distance) C4'-P energy: -71.721 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -90.776 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -81.741 Dist. restrs. and SS energy: 16.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1207.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.262848 (E_RNA) where: Base-Base interactions energy: -890.994 where: short stacking energy: -351.921 Base-Backbone interact. energy: 4.907 local terms energy: -343.175601 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -91.650 Dist. restrs. and SS energy: 22.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1210.432740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.432740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.423371 (E_RNA) where: Base-Base interactions energy: -888.927 where: short stacking energy: -352.128 Base-Backbone interact. energy: -2.118 local terms energy: -335.379005 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -74.866 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -93.245 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1613.776784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.776784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.468937 (E_RNA) where: Base-Base interactions energy: -1170.636 where: short stacking energy: -463.149 Base-Backbone interact. energy: -0.288 local terms energy: -451.544987 where: bonds (distance) C4'-P energy: -79.627 bonds (distance) P-C4' energy: -86.422 flat angles C4'-P-C4' energy: -93.082 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -130.440 Dist. restrs. and SS energy: 8.692 (S_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: 306 Temperature: 0.950000 Total energy: -1587.703381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.703381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.321908 (E_RNA) where: Base-Base interactions energy: -1146.323 where: short stacking energy: -467.420 Base-Backbone interact. energy: -0.386 local terms energy: -448.612902 where: bonds (distance) C4'-P energy: -83.230 bonds (distance) P-C4' energy: -84.701 flat angles C4'-P-C4' energy: -92.732 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -134.940 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1551.606171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.606171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.386863 (E_RNA) where: Base-Base interactions energy: -1129.208 where: short stacking energy: -459.418 Base-Backbone interact. energy: 3.899 local terms energy: -433.077070 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -76.024 flat angles C4'-P-C4' energy: -93.633 flat angles P-C4'-P energy: -69.127 tors. eta vs tors. theta energy: -126.685 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1483.104948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.104948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.175229 (E_RNA) where: Base-Base interactions energy: -1092.185 where: short stacking energy: -432.358 Base-Backbone interact. energy: 5.067 local terms energy: -408.057540 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -68.291 flat angles C4'-P-C4' energy: -95.491 flat angles P-C4'-P energy: -60.827 tors. eta vs tors. theta energy: -112.858 Dist. restrs. and SS energy: 12.070 (S_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: 306 Temperature: 1.100000 Total energy: -1489.925873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.925873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.589556 (E_RNA) where: Base-Base interactions energy: -1093.443 where: short stacking energy: -441.836 Base-Backbone interact. energy: -0.201 local terms energy: -407.944686 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -76.516 flat angles C4'-P-C4' energy: -86.367 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -123.848 Dist. restrs. and SS energy: 11.664 (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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1407.303105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.303105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.583899 (E_RNA) where: Base-Base interactions energy: -1048.951 where: short stacking energy: -425.955 Base-Backbone interact. energy: -0.531 local terms energy: -370.101849 where: bonds (distance) C4'-P energy: -68.429 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -72.951 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -124.187 Dist. restrs. and SS energy: 12.281 (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: 306 Temperature: 1.200000 Total energy: -1293.773641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.773641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.485343 (E_RNA) where: Base-Base interactions energy: -939.684 where: short stacking energy: -371.552 Base-Backbone interact. energy: -1.408 local terms energy: -382.393620 where: bonds (distance) C4'-P energy: -79.342 bonds (distance) P-C4' energy: -73.403 flat angles C4'-P-C4' energy: -85.786 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -90.043 Dist. restrs. and SS energy: 29.712 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1299.659760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.659760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.938771 (E_RNA) where: Base-Base interactions energy: -942.325 where: short stacking energy: -374.714 Base-Backbone interact. energy: -1.644 local terms energy: -376.969748 where: bonds (distance) C4'-P energy: -68.612 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -82.204 flat angles P-C4'-P energy: -56.183 tors. eta vs tors. theta energy: -99.049 Dist. restrs. and SS energy: 21.279 (S_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: 306 Temperature: 1.300000 Total energy: -1233.793358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.793358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.742897 (E_RNA) where: Base-Base interactions energy: -914.568 where: short stacking energy: -368.113 Base-Backbone interact. energy: -2.880 local terms energy: -330.294550 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -85.543 Dist. restrs. and SS energy: 13.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1210.582048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.582048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.229109 (E_RNA) where: Base-Base interactions energy: -890.438 where: short stacking energy: -350.554 Base-Backbone interact. energy: -1.449 local terms energy: -338.342063 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -79.093 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -87.713 Dist. restrs. and SS energy: 19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1598.540650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.540650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.770574 (E_RNA) where: Base-Base interactions energy: -1153.543 where: short stacking energy: -448.652 Base-Backbone interact. energy: -1.654 local terms energy: -446.573415 where: bonds (distance) C4'-P energy: -82.866 bonds (distance) P-C4' energy: -86.064 flat angles C4'-P-C4' energy: -91.426 flat angles P-C4'-P energy: -60.429 tors. eta vs tors. theta energy: -125.789 Dist. restrs. and SS energy: 3.230 (S_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: 307 Temperature: 0.950000 Total energy: -1589.175108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.175108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.869651 (E_RNA) where: Base-Base interactions energy: -1137.280 where: short stacking energy: -475.086 Base-Backbone interact. energy: -3.539 local terms energy: -454.050712 where: bonds (distance) C4'-P energy: -83.941 bonds (distance) P-C4' energy: -78.836 flat angles C4'-P-C4' energy: -96.414 flat angles P-C4'-P energy: -64.221 tors. eta vs tors. theta energy: -130.638 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: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1553.436242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.436242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.855067 (E_RNA) where: Base-Base interactions energy: -1132.344 where: short stacking energy: -457.349 Base-Backbone interact. energy: -2.312 local terms energy: -427.199449 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -74.700 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -72.788 tors. eta vs tors. theta energy: -128.747 Dist. restrs. and SS energy: 8.419 (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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1491.995327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.995327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.315391 (E_RNA) where: Base-Base interactions energy: -1075.238 where: short stacking energy: -434.884 Base-Backbone interact. energy: 0.891 local terms energy: -431.968658 where: bonds (distance) C4'-P energy: -78.151 bonds (distance) P-C4' energy: -73.549 flat angles C4'-P-C4' energy: -95.782 flat angles P-C4'-P energy: -66.382 tors. eta vs tors. theta energy: -118.104 Dist. restrs. and SS energy: 14.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1492.817606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.817606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.190465 (E_RNA) where: Base-Base interactions energy: -1082.789 where: short stacking energy: -455.195 Base-Backbone interact. energy: -0.808 local terms energy: -435.593304 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -86.390 flat angles C4'-P-C4' energy: -94.864 flat angles P-C4'-P energy: -65.675 tors. eta vs tors. theta energy: -120.660 Dist. restrs. and SS energy: 26.373 (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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1405.233543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.233543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.845930 (E_RNA) where: Base-Base interactions energy: -1009.547 where: short stacking energy: -414.020 Base-Backbone interact. energy: -1.104 local terms energy: -405.194620 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -83.073 flat angles C4'-P-C4' energy: -82.575 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -111.100 Dist. restrs. and SS energy: 10.612 (S_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: 307 Temperature: 1.200000 Total energy: -1322.514148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.514148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.660004 (E_RNA) where: Base-Base interactions energy: -955.506 where: short stacking energy: -380.561 Base-Backbone interact. energy: -1.591 local terms energy: -379.563709 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -80.173 flat angles C4'-P-C4' energy: -84.427 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -110.553 Dist. restrs. and SS energy: 14.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1288.106135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.106135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.378304 (E_RNA) where: Base-Base interactions energy: -937.038 where: short stacking energy: -395.812 Base-Backbone interact. energy: 1.651 local terms energy: -373.991003 where: bonds (distance) C4'-P energy: -75.290 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -112.153 Dist. restrs. and SS energy: 21.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1246.990618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.990618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.851528 (E_RNA) where: Base-Base interactions energy: -905.740 where: short stacking energy: -355.521 Base-Backbone interact. energy: 0.244 local terms energy: -371.356417 where: bonds (distance) C4'-P energy: -73.389 bonds (distance) P-C4' energy: -75.588 flat angles C4'-P-C4' energy: -84.525 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -90.321 Dist. restrs. and SS energy: 29.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1229.640743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.640743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.043356 (E_RNA) where: Base-Base interactions energy: -887.810 where: short stacking energy: -352.494 Base-Backbone interact. energy: 1.506 local terms energy: -357.739194 where: bonds (distance) C4'-P energy: -67.804 bonds (distance) P-C4' energy: -79.626 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -97.097 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1613.675657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.675657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.149949 (E_RNA) where: Base-Base interactions energy: -1145.750 where: short stacking energy: -464.232 Base-Backbone interact. energy: -2.092 local terms energy: -472.307675 where: bonds (distance) C4'-P energy: -97.563 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -102.876 flat angles P-C4'-P energy: -64.487 tors. eta vs tors. theta energy: -127.528 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1581.089877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.089877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.458076 (E_RNA) where: Base-Base interactions energy: -1123.443 where: short stacking energy: -455.540 Base-Backbone interact. energy: -1.037 local terms energy: -462.977856 where: bonds (distance) C4'-P energy: -78.190 bonds (distance) P-C4' energy: -86.210 flat angles C4'-P-C4' energy: -98.733 flat angles P-C4'-P energy: -69.149 tors. eta vs tors. theta energy: -130.695 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1550.802363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.802363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.663718 (E_RNA) where: Base-Base interactions energy: -1116.047 where: short stacking energy: -440.796 Base-Backbone interact. energy: -0.099 local terms energy: -446.517309 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -80.644 flat angles C4'-P-C4' energy: -96.317 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -125.082 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1475.794622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.794622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.486460 (E_RNA) where: Base-Base interactions energy: -1044.487 where: short stacking energy: -418.978 Base-Backbone interact. energy: -2.174 local terms energy: -445.824864 where: bonds (distance) C4'-P energy: -84.207 bonds (distance) P-C4' energy: -81.483 flat angles C4'-P-C4' energy: -89.673 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -118.997 Dist. restrs. and SS energy: 16.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1493.412491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.412491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.831774 (E_RNA) where: Base-Base interactions energy: -1097.022 where: short stacking energy: -456.811 Base-Backbone interact. energy: -3.463 local terms energy: -417.347253 where: bonds (distance) C4'-P energy: -69.217 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -103.627 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -122.353 Dist. restrs. and SS energy: 24.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1401.514943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.514943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.195349 (E_RNA) where: Base-Base interactions energy: -1016.205 where: short stacking energy: -415.292 Base-Backbone interact. energy: -1.907 local terms energy: -396.083409 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -71.018 flat angles C4'-P-C4' energy: -91.003 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -111.652 Dist. restrs. and SS energy: 12.680 (S_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: 308 Temperature: 1.200000 Total energy: -1335.494971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.494971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.619959 (E_RNA) where: Base-Base interactions energy: -993.221 where: short stacking energy: -374.271 Base-Backbone interact. energy: -2.687 local terms energy: -365.711830 where: bonds (distance) C4'-P energy: -69.721 bonds (distance) P-C4' energy: -73.532 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -95.674 Dist. restrs. and SS energy: 26.125 (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: 308 Temperature: 1.250000 Total energy: -1307.664969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.664969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.743988 (E_RNA) where: Base-Base interactions energy: -953.508 where: short stacking energy: -370.752 Base-Backbone interact. energy: 0.670 local terms energy: -374.905983 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -110.239 Dist. restrs. and SS energy: 20.079 (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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1269.021469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.021469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.967185 (E_RNA) where: Base-Base interactions energy: -939.494 where: short stacking energy: -378.249 Base-Backbone interact. energy: -0.881 local terms energy: -348.591861 where: bonds (distance) C4'-P energy: -73.049 bonds (distance) P-C4' energy: -71.922 flat angles C4'-P-C4' energy: -72.604 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -95.896 Dist. restrs. and SS energy: 19.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1186.649188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.649188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.370897 (E_RNA) where: Base-Base interactions energy: -870.159 where: short stacking energy: -353.549 Base-Backbone interact. energy: 1.877 local terms energy: -338.089305 where: bonds (distance) C4'-P energy: -75.652 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -92.523 Dist. restrs. and SS energy: 19.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1615.403568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.351796 (E_RNA) where: Base-Base interactions energy: -1177.115 where: short stacking energy: -486.377 Base-Backbone interact. energy: -2.249 local terms energy: -443.988374 where: bonds (distance) C4'-P energy: -80.500 bonds (distance) P-C4' energy: -84.941 flat angles C4'-P-C4' energy: -85.743 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -136.554 Dist. restrs. and SS energy: 7.948 (S_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: 309 Temperature: 0.950000 Total energy: -1588.210388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.210388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.356215 (E_RNA) where: Base-Base interactions energy: -1116.390 where: short stacking energy: -453.563 Base-Backbone interact. energy: -0.248 local terms energy: -477.719116 where: bonds (distance) C4'-P energy: -84.948 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -104.356 flat angles P-C4'-P energy: -68.625 tors. eta vs tors. theta energy: -133.274 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. 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: -1553.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.056382 (E_RNA) where: Base-Base interactions energy: -1116.522 where: short stacking energy: -443.979 Base-Backbone interact. energy: -0.908 local terms energy: -446.626374 where: bonds (distance) C4'-P energy: -85.048 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -103.598 flat angles P-C4'-P energy: -60.448 tors. eta vs tors. theta energy: -121.661 Dist. restrs. and SS energy: 10.553 (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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1501.723547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.723547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.713988 (E_RNA) where: Base-Base interactions energy: -1097.383 where: short stacking energy: -445.965 Base-Backbone interact. energy: -1.642 local terms energy: -426.688975 where: bonds (distance) C4'-P energy: -78.600 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -65.122 tors. eta vs tors. theta energy: -123.976 Dist. restrs. and SS energy: 23.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1471.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.280268 (E_RNA) where: Base-Base interactions energy: -1098.003 where: short stacking energy: -412.056 Base-Backbone interact. energy: 7.210 local terms energy: -396.487462 where: bonds (distance) C4'-P energy: -70.693 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -116.501 Dist. restrs. and SS energy: 16.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1439.956730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.956730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.441981 (E_RNA) where: Base-Base interactions energy: -1056.242 where: short stacking energy: -424.402 Base-Backbone interact. energy: -5.171 local terms energy: -389.028819 where: bonds (distance) C4'-P energy: -70.557 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -88.720 flat angles P-C4'-P energy: -56.173 tors. eta vs tors. theta energy: -115.507 Dist. restrs. and SS energy: 10.485 (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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1305.809715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.809715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.509789 (E_RNA) where: Base-Base interactions energy: -928.815 where: short stacking energy: -370.873 Base-Backbone interact. energy: -1.407 local terms energy: -400.287882 where: bonds (distance) C4'-P energy: -83.081 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -90.998 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -97.062 Dist. restrs. and SS energy: 24.700 (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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1306.782405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.782405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.164400 (E_RNA) where: Base-Base interactions energy: -957.939 where: short stacking energy: -382.702 Base-Backbone interact. energy: 0.294 local terms energy: -357.518635 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -75.092 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -108.085 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1266.398520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.398520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.470304 (E_RNA) where: Base-Base interactions energy: -942.970 where: short stacking energy: -381.436 Base-Backbone interact. energy: 0.150 local terms energy: -344.649933 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -82.611 flat angles P-C4'-P energy: -57.784 tors. eta vs tors. theta energy: -100.358 Dist. restrs. and SS energy: 21.072 (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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1177.714467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.714467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.811342 (E_RNA) where: Base-Base interactions energy: -864.633 where: short stacking energy: -342.895 Base-Backbone interact. energy: -1.076 local terms energy: -331.102872 where: bonds (distance) C4'-P energy: -60.359 bonds (distance) P-C4' energy: -79.379 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -94.144 Dist. restrs. and SS energy: 19.097 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1595.238059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.238059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.703411 (E_RNA) where: Base-Base interactions energy: -1122.503 where: short stacking energy: -445.181 Base-Backbone interact. energy: -1.126 local terms energy: -478.074207 where: bonds (distance) C4'-P energy: -92.195 bonds (distance) P-C4' energy: -92.007 flat angles C4'-P-C4' energy: -93.074 flat angles P-C4'-P energy: -75.937 tors. eta vs tors. theta energy: -124.861 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1582.512156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.073694 (E_RNA) where: Base-Base interactions energy: -1151.140 where: short stacking energy: -463.893 Base-Backbone interact. energy: -1.489 local terms energy: -437.444736 where: bonds (distance) C4'-P energy: -76.930 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -99.243 flat angles P-C4'-P energy: -59.080 tors. eta vs tors. theta energy: -133.923 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1543.736621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.736621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.929395 (E_RNA) where: Base-Base interactions energy: -1098.150 where: short stacking energy: -441.091 Base-Backbone interact. energy: -3.870 local terms energy: -451.908768 where: bonds (distance) C4'-P energy: -79.827 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -94.714 flat angles P-C4'-P energy: -68.806 tors. eta vs tors. theta energy: -129.165 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1507.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.623926 (E_RNA) where: Base-Base interactions energy: -1092.840 where: short stacking energy: -441.901 Base-Backbone interact. energy: -1.514 local terms energy: -441.270205 where: bonds (distance) C4'-P energy: -88.621 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -90.473 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -123.387 Dist. restrs. and SS energy: 28.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1460.358479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.358479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.003023 (E_RNA) where: Base-Base interactions energy: -1043.701 where: short stacking energy: -421.749 Base-Backbone interact. energy: -1.358 local terms energy: -429.943062 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -81.650 flat angles C4'-P-C4' energy: -92.783 flat angles P-C4'-P energy: -65.950 tors. eta vs tors. theta energy: -115.433 Dist. restrs. and SS energy: 14.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1405.981574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.981574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.521810 (E_RNA) where: Base-Base interactions energy: -1010.968 where: short stacking energy: -423.479 Base-Backbone interact. energy: -3.357 local terms energy: -404.196629 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -63.088 tors. eta vs tors. theta energy: -115.521 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1346.624198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.624198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.726893 (E_RNA) where: Base-Base interactions energy: -994.734 where: short stacking energy: -389.350 Base-Backbone interact. energy: 1.745 local terms energy: -367.737679 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -84.178 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -105.678 Dist. restrs. and SS energy: 14.103 (S_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: -1289.523433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.523433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.582868 (E_RNA) where: Base-Base interactions energy: -950.995 where: short stacking energy: -370.164 Base-Backbone interact. energy: -2.435 local terms energy: -364.152419 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -75.749 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -99.905 Dist. restrs. and SS energy: 28.059 (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: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1286.046034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.046034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.396243 (E_RNA) where: Base-Base interactions energy: -921.535 where: short stacking energy: -373.730 Base-Backbone interact. energy: -2.090 local terms energy: -377.770544 where: bonds (distance) C4'-P energy: -74.740 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -82.168 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -103.235 Dist. restrs. and SS energy: 15.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1219.647150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.647150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.503183 (E_RNA) where: Base-Base interactions energy: -887.367 where: short stacking energy: -336.829 Base-Backbone interact. energy: 1.138 local terms energy: -343.274300 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -89.228 Dist. restrs. and SS energy: 9.856 (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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1591.434807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.434807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.042405 (E_RNA) where: Base-Base interactions energy: -1136.119 where: short stacking energy: -457.275 Base-Backbone interact. energy: -1.365 local terms energy: -458.558594 where: bonds (distance) C4'-P energy: -86.396 bonds (distance) P-C4' energy: -83.051 flat angles C4'-P-C4' energy: -97.071 flat angles P-C4'-P energy: -65.952 tors. eta vs tors. theta energy: -126.089 Dist. restrs. and SS energy: 4.608 (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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1576.425940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.425940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.353217 (E_RNA) where: Base-Base interactions energy: -1151.745 where: short stacking energy: -454.905 Base-Backbone interact. energy: -0.464 local terms energy: -432.144284 where: bonds (distance) C4'-P energy: -79.327 bonds (distance) P-C4' energy: -78.743 flat angles C4'-P-C4' energy: -90.825 flat angles P-C4'-P energy: -68.514 tors. eta vs tors. theta energy: -114.735 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1562.037076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.037076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.247280 (E_RNA) where: Base-Base interactions energy: -1116.863 where: short stacking energy: -454.124 Base-Backbone interact. energy: 0.565 local terms energy: -451.949564 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -89.838 flat angles C4'-P-C4' energy: -88.556 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -130.856 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1499.124883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.124883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.766324 (E_RNA) where: Base-Base interactions energy: -1075.003 where: short stacking energy: -445.563 Base-Backbone interact. energy: -1.008 local terms energy: -440.755250 where: bonds (distance) C4'-P energy: -77.637 bonds (distance) P-C4' energy: -77.644 flat angles C4'-P-C4' energy: -96.189 flat angles P-C4'-P energy: -64.985 tors. eta vs tors. theta energy: -124.301 Dist. restrs. and SS energy: 17.641 (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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1477.138000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.138000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.292437 (E_RNA) where: Base-Base interactions energy: -1088.642 where: short stacking energy: -434.607 Base-Backbone interact. energy: -0.851 local terms energy: -406.799461 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -89.185 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -119.566 Dist. restrs. and SS energy: 19.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1424.904339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.904339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.262679 (E_RNA) where: Base-Base interactions energy: -1014.823 where: short stacking energy: -409.943 Base-Backbone interact. energy: 2.163 local terms energy: -427.602051 where: bonds (distance) C4'-P energy: -83.685 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -90.167 flat angles P-C4'-P energy: -65.047 tors. eta vs tors. theta energy: -115.864 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1365.237534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.237534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.180181 (E_RNA) where: Base-Base interactions energy: -990.747 where: short stacking energy: -379.453 Base-Backbone interact. energy: 5.596 local terms energy: -386.028718 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -91.379 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -102.815 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1314.874125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.874125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.362014 (E_RNA) where: Base-Base interactions energy: -976.838 where: short stacking energy: -389.217 Base-Backbone interact. energy: -2.049 local terms energy: -353.474908 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -115.699 Dist. restrs. and SS energy: 17.488 (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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1254.272915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.217101 (E_RNA) where: Base-Base interactions energy: -924.140 where: short stacking energy: -385.262 Base-Backbone interact. energy: -2.396 local terms energy: -354.680828 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -97.086 Dist. restrs. and SS energy: 26.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1250.447498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.447498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.011101 (E_RNA) where: Base-Base interactions energy: -908.925 where: short stacking energy: -368.261 Base-Backbone interact. energy: 2.004 local terms energy: -373.090525 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -70.884 flat angles C4'-P-C4' energy: -78.362 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -107.992 Dist. restrs. and SS energy: 29.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1597.283157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.283157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.476830 (E_RNA) where: Base-Base interactions energy: -1150.261 where: short stacking energy: -465.102 Base-Backbone interact. energy: -0.358 local terms energy: -449.858456 where: bonds (distance) C4'-P energy: -85.917 bonds (distance) P-C4' energy: -88.297 flat angles C4'-P-C4' energy: -93.710 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -122.183 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1581.724884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.724884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.872674 (E_RNA) where: Base-Base interactions energy: -1138.929 where: short stacking energy: -468.492 Base-Backbone interact. energy: -2.206 local terms energy: -455.737416 where: bonds (distance) C4'-P energy: -86.264 bonds (distance) P-C4' energy: -89.452 flat angles C4'-P-C4' energy: -91.635 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -123.688 Dist. restrs. and SS energy: 15.148 (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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1546.414337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.414337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.385833 (E_RNA) where: Base-Base interactions energy: -1142.993 where: short stacking energy: -460.762 Base-Backbone interact. energy: -1.726 local terms energy: -419.666421 where: bonds (distance) C4'-P energy: -78.877 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -67.768 tors. eta vs tors. theta energy: -119.378 Dist. restrs. and SS energy: 17.971 (S_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: -1538.614961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.614961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.714080 (E_RNA) where: Base-Base interactions energy: -1119.255 where: short stacking energy: -454.012 Base-Backbone interact. energy: -1.364 local terms energy: -425.094955 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -90.479 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -131.827 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1468.398187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.398187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.492935 (E_RNA) where: Base-Base interactions energy: -1096.748 where: short stacking energy: -445.716 Base-Backbone interact. energy: -4.193 local terms energy: -384.552140 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -84.020 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -124.482 Dist. restrs. and SS energy: 17.095 (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: -1460.249212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.249212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.244074 (E_RNA) where: Base-Base interactions energy: -1068.572 where: short stacking energy: -422.225 Base-Backbone interact. energy: -2.298 local terms energy: -404.374618 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -72.313 flat angles C4'-P-C4' energy: -92.421 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -111.093 Dist. restrs. and SS energy: 14.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1360.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.093039 (E_RNA) where: Base-Base interactions energy: -973.506 where: short stacking energy: -391.629 Base-Backbone interact. energy: -3.194 local terms energy: -401.392095 where: bonds (distance) C4'-P energy: -75.850 bonds (distance) P-C4' energy: -76.991 flat angles C4'-P-C4' energy: -81.219 flat angles P-C4'-P energy: -60.111 tors. eta vs tors. theta energy: -107.221 Dist. restrs. and SS energy: 17.245 (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: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1305.557943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.557943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.837240 (E_RNA) where: Base-Base interactions energy: -937.873 where: short stacking energy: -368.051 Base-Backbone interact. energy: -3.397 local terms energy: -380.567546 where: bonds (distance) C4'-P energy: -76.357 bonds (distance) P-C4' energy: -66.200 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -109.859 Dist. restrs. and SS energy: 16.279 (S_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: 312 Temperature: 1.300000 Total energy: -1245.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.063604 (E_RNA) where: Base-Base interactions energy: -892.420 where: short stacking energy: -364.725 Base-Backbone interact. energy: -1.929 local terms energy: -367.714782 where: bonds (distance) C4'-P energy: -71.491 bonds (distance) P-C4' energy: -70.442 flat angles C4'-P-C4' energy: -80.203 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -97.553 Dist. restrs. and SS energy: 16.952 (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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1220.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.084341 (E_RNA) where: Base-Base interactions energy: -904.646 where: short stacking energy: -361.490 Base-Backbone interact. energy: -0.718 local terms energy: -340.719532 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -68.314 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -91.676 Dist. restrs. and SS energy: 25.452 (S_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: 313 Temperature: 0.900000 Total energy: -1616.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.897271 (E_RNA) where: Base-Base interactions energy: -1159.375 where: short stacking energy: -476.957 Base-Backbone interact. energy: -2.574 local terms energy: -459.947779 where: bonds (distance) C4'-P energy: -86.959 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -132.872 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1558.147796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.147796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.626330 (E_RNA) where: Base-Base interactions energy: -1126.664 where: short stacking energy: -475.560 Base-Backbone interact. energy: -0.966 local terms energy: -446.996165 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -90.866 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -65.057 tors. eta vs tors. theta energy: -129.697 Dist. restrs. and SS energy: 16.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1553.805340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.805340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.405727 (E_RNA) where: Base-Base interactions energy: -1120.308 where: short stacking energy: -438.770 Base-Backbone interact. energy: -2.108 local terms energy: -441.989478 where: bonds (distance) C4'-P energy: -89.722 bonds (distance) P-C4' energy: -73.864 flat angles C4'-P-C4' energy: -88.074 flat angles P-C4'-P energy: -68.243 tors. eta vs tors. theta energy: -122.087 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1511.287202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.287202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.110917 (E_RNA) where: Base-Base interactions energy: -1096.168 where: short stacking energy: -462.360 Base-Backbone interact. energy: -0.086 local terms energy: -426.857463 where: bonds (distance) C4'-P energy: -74.706 bonds (distance) P-C4' energy: -80.849 flat angles C4'-P-C4' energy: -89.668 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -127.872 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1438.249460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.249460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.515042 (E_RNA) where: Base-Base interactions energy: -1019.483 where: short stacking energy: -428.312 Base-Backbone interact. energy: -4.254 local terms energy: -427.778088 where: bonds (distance) C4'-P energy: -75.743 bonds (distance) P-C4' energy: -80.467 flat angles C4'-P-C4' energy: -91.313 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -119.729 Dist. restrs. and SS energy: 13.266 (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: 313 Temperature: 1.150000 Total energy: -1456.924060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.924060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.713638 (E_RNA) where: Base-Base interactions energy: -1044.544 where: short stacking energy: -425.231 Base-Backbone interact. energy: -1.406 local terms energy: -424.763043 where: bonds (distance) C4'-P energy: -69.260 bonds (distance) P-C4' energy: -85.723 flat angles C4'-P-C4' energy: -86.676 flat angles P-C4'-P energy: -61.435 tors. eta vs tors. theta energy: -121.669 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1336.324982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.324982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.450290 (E_RNA) where: Base-Base interactions energy: -988.867 where: short stacking energy: -374.928 Base-Backbone interact. energy: 3.414 local terms energy: -371.997783 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -76.509 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -102.118 Dist. restrs. and SS energy: 21.125 (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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1255.068532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.068532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.385423 (E_RNA) where: Base-Base interactions energy: -917.173 where: short stacking energy: -365.949 Base-Backbone interact. energy: 3.167 local terms energy: -362.379606 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -77.032 flat angles C4'-P-C4' energy: -77.825 flat angles P-C4'-P energy: -50.624 tors. eta vs tors. theta energy: -94.028 Dist. restrs. and SS energy: 21.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1271.309897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.309897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.906962 (E_RNA) where: Base-Base interactions energy: -941.293 where: short stacking energy: -366.027 Base-Backbone interact. energy: -0.994 local terms energy: -338.619859 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -92.914 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1217.174840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.174840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.591978 (E_RNA) where: Base-Base interactions energy: -912.149 where: short stacking energy: -347.515 Base-Backbone interact. energy: -0.257 local terms energy: -325.185629 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -96.540 Dist. restrs. and SS energy: 20.417 (S_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: 314 Temperature: 0.900000 Total energy: -1611.177039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.177039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.123960 (E_RNA) where: Base-Base interactions energy: -1158.850 where: short stacking energy: -474.467 Base-Backbone interact. energy: -2.182 local terms energy: -455.092027 where: bonds (distance) C4'-P energy: -79.084 bonds (distance) P-C4' energy: -87.015 flat angles C4'-P-C4' energy: -98.418 flat angles P-C4'-P energy: -64.702 tors. eta vs tors. theta energy: -125.873 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1565.864138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.864138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.451388 (E_RNA) where: Base-Base interactions energy: -1124.185 where: short stacking energy: -455.677 Base-Backbone interact. energy: -1.251 local terms energy: -452.015594 where: bonds (distance) C4'-P energy: -86.734 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -93.800 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -128.762 Dist. restrs. and SS energy: 11.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1536.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.338573 (E_RNA) where: Base-Base interactions energy: -1122.563 where: short stacking energy: -442.419 Base-Backbone interact. energy: -1.988 local terms energy: -419.787749 where: bonds (distance) C4'-P energy: -65.995 bonds (distance) P-C4' energy: -78.963 flat angles C4'-P-C4' energy: -94.970 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -126.353 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. 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: -1488.792811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.792811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.255189 (E_RNA) where: Base-Base interactions energy: -1058.659 where: short stacking energy: -429.524 Base-Backbone interact. energy: -1.999 local terms energy: -434.597033 where: bonds (distance) C4'-P energy: -85.238 bonds (distance) P-C4' energy: -79.210 flat angles C4'-P-C4' energy: -94.175 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -125.986 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1471.595567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.595567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.311990 (E_RNA) where: Base-Base interactions energy: -1057.842 where: short stacking energy: -444.296 Base-Backbone interact. energy: 2.874 local terms energy: -441.344452 where: bonds (distance) C4'-P energy: -82.695 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -95.383 flat angles P-C4'-P energy: -64.448 tors. eta vs tors. theta energy: -121.186 Dist. restrs. and SS energy: 24.716 (S_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: 314 Temperature: 1.150000 Total energy: -1421.899798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.899798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.048263 (E_RNA) where: Base-Base interactions energy: -1025.729 where: short stacking energy: -419.956 Base-Backbone interact. energy: 1.596 local terms energy: -423.915974 where: bonds (distance) C4'-P energy: -78.160 bonds (distance) P-C4' energy: -84.915 flat angles C4'-P-C4' energy: -86.748 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: 26.148 (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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1277.206721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.206721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.814919 (E_RNA) where: Base-Base interactions energy: -939.507 where: short stacking energy: -380.265 Base-Backbone interact. energy: 0.376 local terms energy: -359.683484 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -68.490 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -98.916 Dist. restrs. and SS energy: 21.608 (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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1315.974939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.974939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.867884 (E_RNA) where: Base-Base interactions energy: -944.468 where: short stacking energy: -398.849 Base-Backbone interact. energy: 0.655 local terms energy: -380.054277 where: bonds (distance) C4'-P energy: -79.988 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -102.964 Dist. restrs. and SS energy: 7.893 (S_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: -1265.394584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.394584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.361283 (E_RNA) where: Base-Base interactions energy: -934.806 where: short stacking energy: -371.872 Base-Backbone interact. energy: 0.797 local terms energy: -355.352252 where: bonds (distance) C4'-P energy: -73.989 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -97.502 Dist. restrs. and SS energy: 23.967 (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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1298.285508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.285508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.845640 (E_RNA) where: Base-Base interactions energy: -935.955 where: short stacking energy: -370.267 Base-Backbone interact. energy: 1.951 local terms energy: -370.841847 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: 6.560 (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: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1606.094459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.094459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.834246 (E_RNA) where: Base-Base interactions energy: -1147.750 where: short stacking energy: -462.530 Base-Backbone interact. energy: -3.249 local terms energy: -459.835384 where: bonds (distance) C4'-P energy: -85.432 bonds (distance) P-C4' energy: -87.750 flat angles C4'-P-C4' energy: -97.697 flat angles P-C4'-P energy: -57.879 tors. eta vs tors. theta energy: -131.077 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1554.906693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.906693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.798371 (E_RNA) where: Base-Base interactions energy: -1132.669 where: short stacking energy: -452.641 Base-Backbone interact. energy: 0.587 local terms energy: -434.716044 where: bonds (distance) C4'-P energy: -78.976 bonds (distance) P-C4' energy: -81.982 flat angles C4'-P-C4' energy: -89.920 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -128.343 Dist. restrs. and SS energy: 11.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1526.189539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.189539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.410737 (E_RNA) where: Base-Base interactions energy: -1100.163 where: short stacking energy: -443.676 Base-Backbone interact. energy: 2.632 local terms energy: -440.879276 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -80.350 flat angles C4'-P-C4' energy: -97.080 flat angles P-C4'-P energy: -65.164 tors. eta vs tors. theta energy: -125.954 Dist. restrs. and SS energy: 12.221 (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: 315 Temperature: 1.050000 Total energy: -1506.539880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.539880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.634178 (E_RNA) where: Base-Base interactions energy: -1076.199 where: short stacking energy: -436.851 Base-Backbone interact. energy: -2.215 local terms energy: -435.220358 where: bonds (distance) C4'-P energy: -80.285 bonds (distance) P-C4' energy: -72.603 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -122.672 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1466.224481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.224481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.700048 (E_RNA) where: Base-Base interactions energy: -1092.168 where: short stacking energy: -460.647 Base-Backbone interact. energy: -2.545 local terms energy: -393.986928 where: bonds (distance) C4'-P energy: -73.234 bonds (distance) P-C4' energy: -64.516 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -126.398 Dist. restrs. and SS energy: 22.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1423.944134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.944134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.768733 (E_RNA) where: Base-Base interactions energy: -1014.859 where: short stacking energy: -416.188 Base-Backbone interact. energy: 1.993 local terms energy: -431.902874 where: bonds (distance) C4'-P energy: -78.141 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -98.629 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -120.804 Dist. restrs. and SS energy: 20.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1284.825188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.825188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.203534 (E_RNA) where: Base-Base interactions energy: -954.879 where: short stacking energy: -373.892 Base-Backbone interact. energy: -2.537 local terms energy: -354.786840 where: bonds (distance) C4'-P energy: -75.025 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -100.590 Dist. restrs. and SS energy: 27.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1318.783170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.783170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.469694 (E_RNA) where: Base-Base interactions energy: -957.728 where: short stacking energy: -382.591 Base-Backbone interact. energy: -1.508 local terms energy: -371.233760 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -69.725 flat angles C4'-P-C4' energy: -82.760 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -101.134 Dist. restrs. and SS energy: 11.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1258.798385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.798385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.423768 (E_RNA) where: Base-Base interactions energy: -903.829 where: short stacking energy: -339.340 Base-Backbone interact. energy: 0.382 local terms energy: -383.976887 where: bonds (distance) C4'-P energy: -73.540 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -100.330 Dist. restrs. and SS energy: 28.625 (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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1218.267784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.267784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.503330 (E_RNA) where: Base-Base interactions energy: -898.631 where: short stacking energy: -377.814 Base-Backbone interact. energy: -0.187 local terms energy: -333.685088 where: bonds (distance) C4'-P energy: -60.383 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -77.077 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -85.671 Dist. restrs. and SS energy: 14.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1601.171995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.171995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.647014 (E_RNA) where: Base-Base interactions energy: -1143.970 where: short stacking energy: -468.772 Base-Backbone interact. energy: -2.052 local terms energy: -465.624602 where: bonds (distance) C4'-P energy: -78.729 bonds (distance) P-C4' energy: -82.176 flat angles C4'-P-C4' energy: -102.294 flat angles P-C4'-P energy: -66.626 tors. eta vs tors. theta energy: -135.800 Dist. restrs. and SS energy: 10.475 (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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1569.205716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.205716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.049523 (E_RNA) where: Base-Base interactions energy: -1123.929 where: short stacking energy: -460.955 Base-Backbone interact. energy: 0.357 local terms energy: -451.477623 where: bonds (distance) C4'-P energy: -79.999 bonds (distance) P-C4' energy: -83.881 flat angles C4'-P-C4' energy: -91.605 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -129.403 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1535.683807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.683807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.551118 (E_RNA) where: Base-Base interactions energy: -1108.422 where: short stacking energy: -440.090 Base-Backbone interact. energy: -1.529 local terms energy: -439.600246 where: bonds (distance) C4'-P energy: -77.683 bonds (distance) P-C4' energy: -81.712 flat angles C4'-P-C4' energy: -103.458 flat angles P-C4'-P energy: -57.027 tors. eta vs tors. theta energy: -119.721 Dist. restrs. and SS energy: 13.867 (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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1515.968466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.968466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.424847 (E_RNA) where: Base-Base interactions energy: -1076.188 where: short stacking energy: -446.173 Base-Backbone interact. energy: 4.104 local terms energy: -453.341340 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -78.704 flat angles C4'-P-C4' energy: -93.431 flat angles P-C4'-P energy: -68.568 tors. eta vs tors. theta energy: -135.434 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1469.361131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.361131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.308725 (E_RNA) where: Base-Base interactions energy: -1052.291 where: short stacking energy: -422.348 Base-Backbone interact. energy: 1.015 local terms energy: -437.032781 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -83.214 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -62.929 tors. eta vs tors. theta energy: -116.063 Dist. restrs. and SS energy: 18.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1433.074648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.074648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.773022 (E_RNA) where: Base-Base interactions energy: -1054.313 where: short stacking energy: -424.751 Base-Backbone interact. energy: 0.593 local terms energy: -406.052670 where: bonds (distance) C4'-P energy: -73.173 bonds (distance) P-C4' energy: -74.858 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -117.383 Dist. restrs. and SS energy: 26.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1378.486344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.486344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.058451 (E_RNA) where: Base-Base interactions energy: -1002.515 where: short stacking energy: -385.109 Base-Backbone interact. energy: 1.362 local terms energy: -389.904760 where: bonds (distance) C4'-P energy: -68.183 bonds (distance) P-C4' energy: -80.114 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -107.531 Dist. restrs. and SS energy: 12.572 (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: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1252.464871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.464871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.605755 (E_RNA) where: Base-Base interactions energy: -894.542 where: short stacking energy: -342.915 Base-Backbone interact. energy: -1.975 local terms energy: -381.088641 where: bonds (distance) C4'-P energy: -71.963 bonds (distance) P-C4' energy: -74.755 flat angles C4'-P-C4' energy: -79.901 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -105.467 Dist. restrs. and SS energy: 25.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1254.063142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.516743 (E_RNA) where: Base-Base interactions energy: -901.410 where: short stacking energy: -365.567 Base-Backbone interact. energy: -2.380 local terms energy: -364.727561 where: bonds (distance) C4'-P energy: -72.329 bonds (distance) P-C4' energy: -70.438 flat angles C4'-P-C4' energy: -68.760 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -98.137 Dist. restrs. and SS energy: 14.454 (S_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: -1226.750691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.750691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.142282 (E_RNA) where: Base-Base interactions energy: -912.224 where: short stacking energy: -356.225 Base-Backbone interact. energy: -1.311 local terms energy: -343.607182 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -82.723 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -100.332 Dist. restrs. and SS energy: 30.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1609.133827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.133827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.759254 (E_RNA) where: Base-Base interactions energy: -1152.964 where: short stacking energy: -461.439 Base-Backbone interact. energy: -0.220 local terms energy: -466.575096 where: bonds (distance) C4'-P energy: -88.332 bonds (distance) P-C4' energy: -88.086 flat angles C4'-P-C4' energy: -99.308 flat angles P-C4'-P energy: -67.124 tors. eta vs tors. theta energy: -123.725 Dist. restrs. and SS energy: 10.625 (S_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: -1589.381855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.381855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.462286 (E_RNA) where: Base-Base interactions energy: -1109.814 where: short stacking energy: -454.443 Base-Backbone interact. energy: -2.670 local terms energy: -482.978007 where: bonds (distance) C4'-P energy: -91.922 bonds (distance) P-C4' energy: -93.576 flat angles C4'-P-C4' energy: -95.248 flat angles P-C4'-P energy: -72.710 tors. eta vs tors. theta energy: -129.522 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1513.671933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.671933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.678838 (E_RNA) where: Base-Base interactions energy: -1085.481 where: short stacking energy: -425.880 Base-Backbone interact. energy: -0.418 local terms energy: -442.780046 where: bonds (distance) C4'-P energy: -72.306 bonds (distance) P-C4' energy: -86.104 flat angles C4'-P-C4' energy: -103.982 flat angles P-C4'-P energy: -60.054 tors. eta vs tors. theta energy: -120.335 Dist. restrs. and SS energy: 15.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1495.085920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.085920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.289934 (E_RNA) where: Base-Base interactions energy: -1074.836 where: short stacking energy: -428.776 Base-Backbone interact. energy: -0.158 local terms energy: -429.296464 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -81.308 flat angles C4'-P-C4' energy: -94.965 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -124.551 Dist. restrs. and SS energy: 9.204 (S_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: 317 Temperature: 1.100000 Total energy: -1448.137528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.137528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.417037 (E_RNA) where: Base-Base interactions energy: -1068.108 where: short stacking energy: -429.536 Base-Backbone interact. energy: -0.861 local terms energy: -399.447949 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -85.091 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -117.313 Dist. restrs. and SS energy: 20.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1411.025567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.025567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.033389 (E_RNA) where: Base-Base interactions energy: -1028.800 where: short stacking energy: -414.733 Base-Backbone interact. energy: -1.152 local terms energy: -395.082255 where: bonds (distance) C4'-P energy: -75.374 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -87.505 flat angles P-C4'-P energy: -56.580 tors. eta vs tors. theta energy: -118.923 Dist. restrs. and SS energy: 14.008 (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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1368.548989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.128525 (E_RNA) where: Base-Base interactions energy: -1010.528 where: short stacking energy: -394.070 Base-Backbone interact. energy: -0.884 local terms energy: -371.716794 where: bonds (distance) C4'-P energy: -74.284 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -108.022 Dist. restrs. and SS energy: 14.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1268.665707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.665707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.340299 (E_RNA) where: Base-Base interactions energy: -915.413 where: short stacking energy: -360.079 Base-Backbone interact. energy: -3.062 local terms energy: -369.865180 where: bonds (distance) C4'-P energy: -73.210 bonds (distance) P-C4' energy: -72.560 flat angles C4'-P-C4' energy: -80.808 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -95.969 Dist. restrs. and SS energy: 19.675 (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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1270.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.787677 (E_RNA) where: Base-Base interactions energy: -919.575 where: short stacking energy: -364.920 Base-Backbone interact. energy: -2.835 local terms energy: -364.378055 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -89.444 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -98.023 Dist. restrs. and SS energy: 16.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1238.965931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.965931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.628851 (E_RNA) where: Base-Base interactions energy: -929.026 where: short stacking energy: -354.688 Base-Backbone interact. energy: 0.228 local terms energy: -336.831230 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: 26.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1618.179744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.179744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.953890 (E_RNA) where: Base-Base interactions energy: -1156.174 where: short stacking energy: -473.095 Base-Backbone interact. energy: 0.328 local terms energy: -471.108307 where: bonds (distance) C4'-P energy: -94.618 bonds (distance) P-C4' energy: -77.519 flat angles C4'-P-C4' energy: -103.995 flat angles P-C4'-P energy: -58.062 tors. eta vs tors. theta energy: -136.914 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1572.250767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.250767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.364290 (E_RNA) where: Base-Base interactions energy: -1123.437 where: short stacking energy: -452.915 Base-Backbone interact. energy: -0.819 local terms energy: -456.107804 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -81.137 flat angles C4'-P-C4' energy: -91.551 flat angles P-C4'-P energy: -73.414 tors. eta vs tors. theta energy: -122.667 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1508.248030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.248030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.968534 (E_RNA) where: Base-Base interactions energy: -1087.332 where: short stacking energy: -427.805 Base-Backbone interact. energy: 0.915 local terms energy: -432.551291 where: bonds (distance) C4'-P energy: -87.178 bonds (distance) P-C4' energy: -85.584 flat angles C4'-P-C4' energy: -85.274 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -116.590 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1502.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.328606 (E_RNA) where: Base-Base interactions energy: -1087.667 where: short stacking energy: -438.803 Base-Backbone interact. energy: -2.587 local terms energy: -420.074085 where: bonds (distance) C4'-P energy: -70.030 bonds (distance) P-C4' energy: -71.539 flat angles C4'-P-C4' energy: -101.453 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -118.765 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1457.320432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.320432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.871698 (E_RNA) where: Base-Base interactions energy: -1054.032 where: short stacking energy: -436.488 Base-Backbone interact. energy: -1.989 local terms energy: -418.850375 where: bonds (distance) C4'-P energy: -75.113 bonds (distance) P-C4' energy: -80.405 flat angles C4'-P-C4' energy: -84.835 flat angles P-C4'-P energy: -57.604 tors. eta vs tors. theta energy: -120.892 Dist. restrs. and SS energy: 17.551 (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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1419.624237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.624237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.663745 (E_RNA) where: Base-Base interactions energy: -1026.960 where: short stacking energy: -404.567 Base-Backbone interact. energy: -0.176 local terms energy: -414.528038 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -92.793 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -112.543 Dist. restrs. and SS energy: 22.040 (S_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: 318 Temperature: 1.200000 Total energy: -1416.653524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.653524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.476228 (E_RNA) where: Base-Base interactions energy: -1034.103 where: short stacking energy: -409.583 Base-Backbone interact. energy: -2.191 local terms energy: -397.182527 where: bonds (distance) C4'-P energy: -76.319 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -86.559 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -118.546 Dist. restrs. and SS energy: 16.823 (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: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1275.118456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.118456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.782410 (E_RNA) where: Base-Base interactions energy: -923.230 where: short stacking energy: -364.129 Base-Backbone interact. energy: -3.364 local terms energy: -362.187977 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -81.551 flat angles P-C4'-P energy: -53.921 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: 13.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1249.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.859446 (E_RNA) where: Base-Base interactions energy: -890.496 where: short stacking energy: -358.679 Base-Backbone interact. energy: -3.539 local terms energy: -379.824265 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -84.846 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -65.634 tors. eta vs tors. theta energy: -92.169 Dist. restrs. and SS energy: 24.204 (S_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: 318 Temperature: 1.350000 Total energy: -1222.181241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.181241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.287589 (E_RNA) where: Base-Base interactions energy: -898.591 where: short stacking energy: -365.915 Base-Backbone interact. energy: 3.261 local terms energy: -352.957689 where: bonds (distance) C4'-P energy: -69.511 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -89.016 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -97.312 Dist. restrs. and SS energy: 26.106 (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: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1619.875532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.875532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.943388 (E_RNA) where: Base-Base interactions energy: -1155.969 where: short stacking energy: -467.683 Base-Backbone interact. energy: -2.014 local terms energy: -471.960114 where: bonds (distance) C4'-P energy: -81.265 bonds (distance) P-C4' energy: -80.623 flat angles C4'-P-C4' energy: -101.014 flat angles P-C4'-P energy: -73.713 tors. eta vs tors. theta energy: -135.345 Dist. restrs. and SS energy: 10.068 (S_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: 319 Temperature: 0.950000 Total energy: -1546.931903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.931903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.022397 (E_RNA) where: Base-Base interactions energy: -1111.260 where: short stacking energy: -452.193 Base-Backbone interact. energy: 0.237 local terms energy: -447.999416 where: bonds (distance) C4'-P energy: -82.764 bonds (distance) P-C4' energy: -81.779 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -63.006 tors. eta vs tors. theta energy: -121.409 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1557.809986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.809986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.266897 (E_RNA) where: Base-Base interactions energy: -1108.837 where: short stacking energy: -447.488 Base-Backbone interact. energy: -2.075 local terms energy: -450.354672 where: bonds (distance) C4'-P energy: -89.715 bonds (distance) P-C4' energy: -82.492 flat angles C4'-P-C4' energy: -95.582 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -120.547 Dist. restrs. and SS energy: 3.457 (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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1499.592064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.592064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.305237 (E_RNA) where: Base-Base interactions energy: -1087.022 where: short stacking energy: -431.586 Base-Backbone interact. energy: -1.068 local terms energy: -421.215163 where: bonds (distance) C4'-P energy: -79.934 bonds (distance) P-C4' energy: -75.385 flat angles C4'-P-C4' energy: -88.026 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -123.322 Dist. restrs. and SS energy: 9.713 (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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1417.358665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.358665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.538739 (E_RNA) where: Base-Base interactions energy: -1010.003 where: short stacking energy: -403.621 Base-Backbone interact. energy: 1.218 local terms energy: -415.753090 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -89.433 flat angles P-C4'-P energy: -60.903 tors. eta vs tors. theta energy: -120.080 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1470.850144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.850144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.407824 (E_RNA) where: Base-Base interactions energy: -1067.143 where: short stacking energy: -420.371 Base-Backbone interact. energy: 0.796 local terms energy: -421.060454 where: bonds (distance) C4'-P energy: -74.413 bonds (distance) P-C4' energy: -79.691 flat angles C4'-P-C4' energy: -96.592 flat angles P-C4'-P energy: -63.181 tors. eta vs tors. theta energy: -107.184 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1408.170027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.170027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.466780 (E_RNA) where: Base-Base interactions energy: -1039.758 where: short stacking energy: -432.344 Base-Backbone interact. energy: -1.447 local terms energy: -385.262165 where: bonds (distance) C4'-P energy: -79.299 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -121.921 Dist. restrs. and SS energy: 18.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1317.356556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.356556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.608006 (E_RNA) where: Base-Base interactions energy: -952.928 where: short stacking energy: -389.816 Base-Backbone interact. energy: -2.367 local terms energy: -377.312764 where: bonds (distance) C4'-P energy: -75.293 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -104.338 Dist. restrs. and SS energy: 15.251 (S_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: -1251.191248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.191248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.071444 (E_RNA) where: Base-Base interactions energy: -913.044 where: short stacking energy: -360.742 Base-Backbone interact. energy: -3.360 local terms energy: -357.668270 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: 22.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1162.416180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.497211 (E_RNA) where: Base-Base interactions energy: -865.821 where: short stacking energy: -331.622 Base-Backbone interact. energy: -2.568 local terms energy: -322.107538 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -76.249 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -85.898 Dist. restrs. and SS energy: 28.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1596.791208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.791208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.880698 (E_RNA) where: Base-Base interactions energy: -1145.527 where: short stacking energy: -476.672 Base-Backbone interact. energy: 0.599 local terms energy: -459.953292 where: bonds (distance) C4'-P energy: -71.807 bonds (distance) P-C4' energy: -87.830 flat angles C4'-P-C4' energy: -100.593 flat angles P-C4'-P energy: -68.470 tors. eta vs tors. theta energy: -131.254 Dist. restrs. and SS energy: 8.089 (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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1586.069736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.069736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.732317 (E_RNA) where: Base-Base interactions energy: -1137.132 where: short stacking energy: -459.612 Base-Backbone interact. energy: -0.669 local terms energy: -459.931751 where: bonds (distance) C4'-P energy: -77.891 bonds (distance) P-C4' energy: -90.120 flat angles C4'-P-C4' energy: -90.127 flat angles P-C4'-P energy: -67.195 tors. eta vs tors. theta energy: -134.598 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1547.033226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.033226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.317238 (E_RNA) where: Base-Base interactions energy: -1101.098 where: short stacking energy: -429.586 Base-Backbone interact. energy: -0.356 local terms energy: -451.863068 where: bonds (distance) C4'-P energy: -80.545 bonds (distance) P-C4' energy: -89.865 flat angles C4'-P-C4' energy: -92.006 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -123.770 Dist. restrs. and SS energy: 6.284 (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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1479.564276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.564276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.099114 (E_RNA) where: Base-Base interactions energy: -1062.156 where: short stacking energy: -440.286 Base-Backbone interact. energy: 0.520 local terms energy: -430.463881 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -72.708 flat angles C4'-P-C4' energy: -94.906 flat angles P-C4'-P energy: -66.634 tors. eta vs tors. theta energy: -123.018 Dist. restrs. and SS energy: 12.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1464.587976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.587976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.707836 (E_RNA) where: Base-Base interactions energy: -1085.301 where: short stacking energy: -424.855 Base-Backbone interact. energy: 3.170 local terms energy: -400.577160 where: bonds (distance) C4'-P energy: -75.229 bonds (distance) P-C4' energy: -71.063 flat angles C4'-P-C4' energy: -79.443 flat angles P-C4'-P energy: -62.993 tors. eta vs tors. theta energy: -111.850 Dist. restrs. and SS energy: 18.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1374.478290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.478290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.331400 (E_RNA) where: Base-Base interactions energy: -994.519 where: short stacking energy: -401.477 Base-Backbone interact. energy: -1.504 local terms energy: -392.307863 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -87.740 flat angles P-C4'-P energy: -61.230 tors. eta vs tors. theta energy: -108.816 Dist. restrs. and SS energy: 13.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1364.833993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.833993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.125018 (E_RNA) where: Base-Base interactions energy: -1001.013 where: short stacking energy: -405.030 Base-Backbone interact. energy: -0.568 local terms energy: -375.543948 where: bonds (distance) C4'-P energy: -63.527 bonds (distance) P-C4' energy: -75.285 flat angles C4'-P-C4' energy: -85.510 flat angles P-C4'-P energy: -50.367 tors. eta vs tors. theta energy: -100.855 Dist. restrs. and SS energy: 12.291 (S_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: 320 Temperature: 1.250000 Total energy: -1318.042988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.042988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.056162 (E_RNA) where: Base-Base interactions energy: -979.036 where: short stacking energy: -395.517 Base-Backbone interact. energy: 2.432 local terms energy: -352.452318 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -64.178 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -102.014 Dist. restrs. and SS energy: 11.013 (S_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: 320 Temperature: 1.300000 Total energy: -1282.290793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.290793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.634635 (E_RNA) where: Base-Base interactions energy: -924.359 where: short stacking energy: -371.392 Base-Backbone interact. energy: -1.238 local terms energy: -380.037505 where: bonds (distance) C4'-P energy: -73.815 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -87.385 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -103.888 Dist. restrs. and SS energy: 23.344 (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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1204.672497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.672497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.875004 (E_RNA) where: Base-Base interactions energy: -909.484 where: short stacking energy: -349.042 Base-Backbone interact. energy: 0.045 local terms energy: -321.436399 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 26.203 (S_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: 321 Temperature: 0.900000 Total energy: -1609.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.007213 (E_RNA) where: Base-Base interactions energy: -1152.785 where: short stacking energy: -476.171 Base-Backbone interact. energy: -0.344 local terms energy: -469.879102 where: bonds (distance) C4'-P energy: -87.678 bonds (distance) P-C4' energy: -80.767 flat angles C4'-P-C4' energy: -98.952 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -132.907 Dist. restrs. and SS energy: 13.229 (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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1607.575200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.575200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.761077 (E_RNA) where: Base-Base interactions energy: -1148.181 where: short stacking energy: -470.031 Base-Backbone interact. energy: -0.283 local terms energy: -471.296502 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -91.379 flat angles C4'-P-C4' energy: -99.827 flat angles P-C4'-P energy: -67.283 tors. eta vs tors. theta energy: -135.176 Dist. restrs. and SS energy: 12.186 (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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1539.912842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.912842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.504227 (E_RNA) where: Base-Base interactions energy: -1109.349 where: short stacking energy: -429.311 Base-Backbone interact. energy: -2.598 local terms energy: -432.556636 where: bonds (distance) C4'-P energy: -74.850 bonds (distance) P-C4' energy: -82.305 flat angles C4'-P-C4' energy: -98.037 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -118.613 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1498.602422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.602422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.876720 (E_RNA) where: Base-Base interactions energy: -1082.753 where: short stacking energy: -438.551 Base-Backbone interact. energy: -1.936 local terms energy: -426.186933 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -91.234 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -118.412 Dist. restrs. and SS energy: 12.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1444.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.815619 (E_RNA) where: Base-Base interactions energy: -1038.910 where: short stacking energy: -407.852 Base-Backbone interact. energy: 1.728 local terms energy: -417.633889 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -108.819 Dist. restrs. and SS energy: 10.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1401.727494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.727494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.406205 (E_RNA) where: Base-Base interactions energy: -996.368 where: short stacking energy: -409.866 Base-Backbone interact. energy: -0.542 local terms energy: -423.496018 where: bonds (distance) C4'-P energy: -80.836 bonds (distance) P-C4' energy: -79.360 flat angles C4'-P-C4' energy: -93.284 flat angles P-C4'-P energy: -60.534 tors. eta vs tors. theta energy: -109.482 Dist. restrs. and SS energy: 18.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1330.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.892224 (E_RNA) where: Base-Base interactions energy: -970.704 where: short stacking energy: -375.701 Base-Backbone interact. energy: -1.195 local terms energy: -366.993302 where: bonds (distance) C4'-P energy: -67.852 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -83.494 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -93.151 Dist. restrs. and SS energy: 8.473 (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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1299.960568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.960568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.809098 (E_RNA) where: Base-Base interactions energy: -917.486 where: short stacking energy: -370.505 Base-Backbone interact. energy: -2.048 local terms energy: -396.275096 where: bonds (distance) C4'-P energy: -73.628 bonds (distance) P-C4' energy: -82.319 flat angles C4'-P-C4' energy: -77.509 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -108.921 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1292.399409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.399409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.287255 (E_RNA) where: Base-Base interactions energy: -936.243 where: short stacking energy: -372.383 Base-Backbone interact. energy: -0.055 local terms energy: -358.989644 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -86.243 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -97.497 Dist. restrs. and SS energy: 2.888 (S_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: 321 Temperature: 1.350000 Total energy: -1196.327539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.327539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.858884 (E_RNA) where: Base-Base interactions energy: -858.692 where: short stacking energy: -357.019 Base-Backbone interact. energy: -0.198 local terms energy: -348.968387 where: bonds (distance) C4'-P energy: -67.421 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -83.138 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -90.591 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1592.423454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.423454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.751545 (E_RNA) where: Base-Base interactions energy: -1128.172 where: short stacking energy: -463.449 Base-Backbone interact. energy: -1.693 local terms energy: -473.886931 where: bonds (distance) C4'-P energy: -82.071 bonds (distance) P-C4' energy: -83.201 flat angles C4'-P-C4' energy: -99.203 flat angles P-C4'-P energy: -75.053 tors. eta vs tors. theta energy: -134.359 Dist. restrs. and SS energy: 11.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1553.692596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.692596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.296274 (E_RNA) where: Base-Base interactions energy: -1095.305 where: short stacking energy: -438.827 Base-Backbone interact. energy: -1.217 local terms energy: -463.774949 where: bonds (distance) C4'-P energy: -89.265 bonds (distance) P-C4' energy: -86.858 flat angles C4'-P-C4' energy: -98.426 flat angles P-C4'-P energy: -62.152 tors. eta vs tors. theta energy: -127.074 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1532.262347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.262347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.373345 (E_RNA) where: Base-Base interactions energy: -1112.415 where: short stacking energy: -452.051 Base-Backbone interact. energy: 0.296 local terms energy: -427.254431 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -73.995 flat angles C4'-P-C4' energy: -88.815 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -127.389 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. 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: -1494.882916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.882916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.721323 (E_RNA) where: Base-Base interactions energy: -1077.212 where: short stacking energy: -432.492 Base-Backbone interact. energy: -0.385 local terms energy: -433.124235 where: bonds (distance) C4'-P energy: -74.476 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -75.403 tors. eta vs tors. theta energy: -119.211 Dist. restrs. and SS energy: 15.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1479.056309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.056309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.311912 (E_RNA) where: Base-Base interactions energy: -1066.771 where: short stacking energy: -422.529 Base-Backbone interact. energy: -0.190 local terms energy: -425.351322 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -77.881 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -128.302 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1412.757380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.757380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.025972 (E_RNA) where: Base-Base interactions energy: -1007.846 where: short stacking energy: -432.294 Base-Backbone interact. energy: -2.630 local terms energy: -423.549831 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -77.508 flat angles C4'-P-C4' energy: -86.374 flat angles P-C4'-P energy: -67.463 tors. eta vs tors. theta energy: -117.507 Dist. restrs. and SS energy: 21.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1323.554259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.554259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.125819 (E_RNA) where: Base-Base interactions energy: -949.081 where: short stacking energy: -389.637 Base-Backbone interact. energy: -2.321 local terms energy: -385.724378 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -88.196 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -100.818 Dist. restrs. and SS energy: 13.572 (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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1289.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.471663 (E_RNA) where: Base-Base interactions energy: -937.243 where: short stacking energy: -374.153 Base-Backbone interact. energy: -1.462 local terms energy: -369.766494 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -107.657 Dist. restrs. and SS energy: 18.688 (S_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: -1299.361863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.361863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.249400 (E_RNA) where: Base-Base interactions energy: -963.427 where: short stacking energy: -390.052 Base-Backbone interact. energy: 0.143 local terms energy: -348.965575 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -74.606 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: 12.888 (S_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: 322 Temperature: 1.350000 Total energy: -1158.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.297611 (E_RNA) where: Base-Base interactions energy: -872.683 where: short stacking energy: -351.752 Base-Backbone interact. energy: 4.757 local terms energy: -313.372285 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -91.035 Dist. restrs. and SS energy: 22.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1600.138736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.138736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.850723 (E_RNA) where: Base-Base interactions energy: -1143.236 where: short stacking energy: -448.976 Base-Backbone interact. energy: -2.187 local terms energy: -466.428402 where: bonds (distance) C4'-P energy: -87.570 bonds (distance) P-C4' energy: -91.791 flat angles C4'-P-C4' energy: -98.604 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -129.355 Dist. restrs. and SS energy: 11.712 (S_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: 323 Temperature: 0.950000 Total energy: -1579.863550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.863550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.077935 (E_RNA) where: Base-Base interactions energy: -1140.979 where: short stacking energy: -470.758 Base-Backbone interact. energy: -0.605 local terms energy: -445.494325 where: bonds (distance) C4'-P energy: -73.273 bonds (distance) P-C4' energy: -87.412 flat angles C4'-P-C4' energy: -96.334 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -126.140 Dist. restrs. and SS energy: 7.214 (S_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: 323 Temperature: 1.000000 Total energy: -1533.476700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.476700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.196786 (E_RNA) where: Base-Base interactions energy: -1100.205 where: short stacking energy: -425.924 Base-Backbone interact. energy: -2.828 local terms energy: -436.163660 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -81.887 flat angles C4'-P-C4' energy: -98.368 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -121.206 Dist. restrs. and SS energy: 5.720 (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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1508.955434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.955434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.297722 (E_RNA) where: Base-Base interactions energy: -1105.534 where: short stacking energy: -452.473 Base-Backbone interact. energy: -1.757 local terms energy: -415.007624 where: bonds (distance) C4'-P energy: -66.673 bonds (distance) P-C4' energy: -82.096 flat angles C4'-P-C4' energy: -89.242 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -118.016 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1481.907561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.907561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.091728 (E_RNA) where: Base-Base interactions energy: -1075.588 where: short stacking energy: -428.615 Base-Backbone interact. energy: -1.814 local terms energy: -415.690234 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -78.555 flat angles C4'-P-C4' energy: -83.818 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -118.494 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1377.674942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.674942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.667897 (E_RNA) where: Base-Base interactions energy: -1001.099 where: short stacking energy: -390.495 Base-Backbone interact. energy: -0.435 local terms energy: -386.133683 where: bonds (distance) C4'-P energy: -72.706 bonds (distance) P-C4' energy: -75.160 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -104.536 Dist. restrs. and SS energy: 9.993 (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: 323 Temperature: 1.200000 Total energy: -1334.978349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.978349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.976866 (E_RNA) where: Base-Base interactions energy: -986.436 where: short stacking energy: -380.677 Base-Backbone interact. energy: 0.753 local terms energy: -371.293754 where: bonds (distance) C4'-P energy: -74.151 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: 21.999 (S_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: 323 Temperature: 1.250000 Total energy: -1341.825090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.825090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.378383 (E_RNA) where: Base-Base interactions energy: -971.642 where: short stacking energy: -396.153 Base-Backbone interact. energy: 0.579 local terms energy: -384.315932 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -113.228 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1272.710782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.710782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.218198 (E_RNA) where: Base-Base interactions energy: -943.276 where: short stacking energy: -364.057 Base-Backbone interact. energy: -3.448 local terms energy: -348.493599 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -71.137 flat angles C4'-P-C4' energy: -87.303 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -96.207 Dist. restrs. and SS energy: 22.507 (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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1117.022097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.022097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.770329 (E_RNA) where: Base-Base interactions energy: -812.413 where: short stacking energy: -327.843 Base-Backbone interact. energy: -1.981 local terms energy: -331.376198 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -71.816 flat angles C4'-P-C4' energy: -82.138 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 28.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1606.606848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.606848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.651383 (E_RNA) where: Base-Base interactions energy: -1144.830 where: short stacking energy: -459.530 Base-Backbone interact. energy: -1.336 local terms energy: -473.485384 where: bonds (distance) C4'-P energy: -90.378 bonds (distance) P-C4' energy: -83.988 flat angles C4'-P-C4' energy: -97.310 flat angles P-C4'-P energy: -73.145 tors. eta vs tors. theta energy: -128.664 Dist. restrs. and SS energy: 13.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1576.314383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.314383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.451263 (E_RNA) where: Base-Base interactions energy: -1157.134 where: short stacking energy: -444.567 Base-Backbone interact. energy: -0.346 local terms energy: -424.971548 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -96.844 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -119.322 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1530.055480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.055480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.827151 (E_RNA) where: Base-Base interactions energy: -1100.525 where: short stacking energy: -444.272 Base-Backbone interact. energy: -1.486 local terms energy: -434.816115 where: bonds (distance) C4'-P energy: -82.050 bonds (distance) P-C4' energy: -80.964 flat angles C4'-P-C4' energy: -84.715 flat angles P-C4'-P energy: -59.534 tors. eta vs tors. theta energy: -127.553 Dist. restrs. and SS energy: 6.772 (S_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: 324 Temperature: 1.050000 Total energy: -1479.299057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.299057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.096180 (E_RNA) where: Base-Base interactions energy: -1087.467 where: short stacking energy: -413.586 Base-Backbone interact. energy: -1.521 local terms energy: -403.108258 where: bonds (distance) C4'-P energy: -79.008 bonds (distance) P-C4' energy: -80.661 flat angles C4'-P-C4' energy: -86.978 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -105.833 Dist. restrs. and SS energy: 12.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1444.329415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.329415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.208139 (E_RNA) where: Base-Base interactions energy: -1046.313 where: short stacking energy: -408.051 Base-Backbone interact. energy: 1.205 local terms energy: -415.100240 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -80.836 flat angles C4'-P-C4' energy: -97.265 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -119.708 Dist. restrs. and SS energy: 15.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1377.304615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.304615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.540139 (E_RNA) where: Base-Base interactions energy: -999.308 where: short stacking energy: -410.738 Base-Backbone interact. energy: 0.132 local terms energy: -387.364750 where: bonds (distance) C4'-P energy: -71.783 bonds (distance) P-C4' energy: -86.135 flat angles C4'-P-C4' energy: -80.355 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -106.132 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1373.133287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.133287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.866387 (E_RNA) where: Base-Base interactions energy: -1013.943 where: short stacking energy: -415.427 Base-Backbone interact. energy: -2.107 local terms energy: -364.816531 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -81.539 flat angles P-C4'-P energy: -48.833 tors. eta vs tors. theta energy: -107.469 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1308.632008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.632008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.614618 (E_RNA) where: Base-Base interactions energy: -970.361 where: short stacking energy: -395.082 Base-Backbone interact. energy: -0.565 local terms energy: -358.688771 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -99.142 Dist. restrs. and SS energy: 20.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1238.027315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.027315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.173537 (E_RNA) where: Base-Base interactions energy: -901.513 where: short stacking energy: -354.454 Base-Backbone interact. energy: -2.888 local terms energy: -354.771923 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -76.309 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -95.901 Dist. restrs. and SS energy: 21.146 (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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1190.841217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.841217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.334043 (E_RNA) where: Base-Base interactions energy: -847.488 where: short stacking energy: -354.258 Base-Backbone interact. energy: -1.327 local terms energy: -356.519459 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -79.795 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: 14.493 (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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1623.425397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.425397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.086277 (E_RNA) where: Base-Base interactions energy: -1163.093 where: short stacking energy: -481.815 Base-Backbone interact. energy: 2.375 local terms energy: -472.367856 where: bonds (distance) C4'-P energy: -80.678 bonds (distance) P-C4' energy: -88.287 flat angles C4'-P-C4' energy: -106.395 flat angles P-C4'-P energy: -61.624 tors. eta vs tors. theta energy: -135.383 Dist. restrs. and SS energy: 9.661 (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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1601.455298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.455298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.302830 (E_RNA) where: Base-Base interactions energy: -1153.477 where: short stacking energy: -454.667 Base-Backbone interact. energy: -2.222 local terms energy: -449.604254 where: bonds (distance) C4'-P energy: -78.051 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -100.708 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -127.139 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1529.188502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.188502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.740477 (E_RNA) where: Base-Base interactions energy: -1107.369 where: short stacking energy: -433.581 Base-Backbone interact. energy: -2.182 local terms energy: -427.189805 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -79.695 flat angles C4'-P-C4' energy: -89.486 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -116.825 Dist. restrs. and SS energy: 7.552 (S_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: 325 Temperature: 1.050000 Total energy: -1461.847314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.847314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.861879 (E_RNA) where: Base-Base interactions energy: -1057.790 where: short stacking energy: -426.485 Base-Backbone interact. energy: -1.685 local terms energy: -418.386717 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -85.214 flat angles C4'-P-C4' energy: -94.032 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -112.430 Dist. restrs. and SS energy: 16.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1424.627182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.627182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.465524 (E_RNA) where: Base-Base interactions energy: -1039.442 where: short stacking energy: -389.563 Base-Backbone interact. energy: -3.003 local terms energy: -394.020238 where: bonds (distance) C4'-P energy: -71.031 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -88.966 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -114.503 Dist. restrs. and SS energy: 11.838 (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: 325 Temperature: 1.150000 Total energy: -1416.411420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.411420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.781999 (E_RNA) where: Base-Base interactions energy: -1013.489 where: short stacking energy: -392.784 Base-Backbone interact. energy: -1.115 local terms energy: -411.177440 where: bonds (distance) C4'-P energy: -82.920 bonds (distance) P-C4' energy: -79.381 flat angles C4'-P-C4' energy: -82.914 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -114.600 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1357.991035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.991035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.273757 (E_RNA) where: Base-Base interactions energy: -990.424 where: short stacking energy: -397.986 Base-Backbone interact. energy: -1.713 local terms energy: -376.136172 where: bonds (distance) C4'-P energy: -79.488 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -88.514 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -105.322 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1329.218725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.218725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.838757 (E_RNA) where: Base-Base interactions energy: -975.509 where: short stacking energy: -385.589 Base-Backbone interact. energy: -1.090 local terms energy: -372.240342 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -72.512 flat angles C4'-P-C4' energy: -81.618 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -106.239 Dist. restrs. and SS energy: 19.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1276.765706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.765706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.464111 (E_RNA) where: Base-Base interactions energy: -934.459 where: short stacking energy: -366.315 Base-Backbone interact. energy: 1.755 local terms energy: -371.760020 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -78.980 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -105.166 Dist. restrs. and SS energy: 27.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1175.289448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.289448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.615721 (E_RNA) where: Base-Base interactions energy: -866.597 where: short stacking energy: -336.127 Base-Backbone interact. energy: -0.609 local terms energy: -337.409604 where: bonds (distance) C4'-P energy: -74.111 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: 29.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1628.407476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.407476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.946051 (E_RNA) where: Base-Base interactions energy: -1165.681 where: short stacking energy: -463.054 Base-Backbone interact. energy: -1.918 local terms energy: -465.346861 where: bonds (distance) C4'-P energy: -78.996 bonds (distance) P-C4' energy: -92.094 flat angles C4'-P-C4' energy: -99.569 flat angles P-C4'-P energy: -66.187 tors. eta vs tors. theta energy: -128.501 Dist. restrs. and SS energy: 4.539 (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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1601.038748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.038748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.426159 (E_RNA) where: Base-Base interactions energy: -1147.825 where: short stacking energy: -467.794 Base-Backbone interact. energy: -1.793 local terms energy: -465.807876 where: bonds (distance) C4'-P energy: -85.763 bonds (distance) P-C4' energy: -89.856 flat angles C4'-P-C4' energy: -97.705 flat angles P-C4'-P energy: -60.691 tors. eta vs tors. theta energy: -131.794 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1515.316362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.316362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.228677 (E_RNA) where: Base-Base interactions energy: -1117.403 where: short stacking energy: -433.558 Base-Backbone interact. energy: 2.254 local terms energy: -420.079899 where: bonds (distance) C4'-P energy: -86.455 bonds (distance) P-C4' energy: -78.342 flat angles C4'-P-C4' energy: -86.073 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -113.088 Dist. restrs. and SS energy: 19.912 (S_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: 326 Temperature: 1.050000 Total energy: -1499.507578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.507578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.246004 (E_RNA) where: Base-Base interactions energy: -1087.006 where: short stacking energy: -438.191 Base-Backbone interact. energy: 2.935 local terms energy: -420.175478 where: bonds (distance) C4'-P energy: -85.818 bonds (distance) P-C4' energy: -73.325 flat angles C4'-P-C4' energy: -88.676 flat angles P-C4'-P energy: -56.998 tors. eta vs tors. theta energy: -115.359 Dist. restrs. and SS energy: 4.738 (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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1435.246919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.246919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.417907 (E_RNA) where: Base-Base interactions energy: -1035.800 where: short stacking energy: -399.314 Base-Backbone interact. energy: -1.361 local terms energy: -413.257550 where: bonds (distance) C4'-P energy: -82.545 bonds (distance) P-C4' energy: -74.011 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -66.532 tors. eta vs tors. theta energy: -105.151 Dist. restrs. and SS energy: 15.171 (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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1375.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.773445 (E_RNA) where: Base-Base interactions energy: -983.908 where: short stacking energy: -384.818 Base-Backbone interact. energy: -1.542 local terms energy: -396.323309 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -76.719 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -101.794 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1341.563410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.563410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.770023 (E_RNA) where: Base-Base interactions energy: -981.770 where: short stacking energy: -399.604 Base-Backbone interact. energy: -0.767 local terms energy: -374.233384 where: bonds (distance) C4'-P energy: -68.209 bonds (distance) P-C4' energy: -64.318 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -56.867 tors. eta vs tors. theta energy: -107.162 Dist. restrs. and SS energy: 15.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1342.757413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.757413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.705250 (E_RNA) where: Base-Base interactions energy: -966.666 where: short stacking energy: -383.139 Base-Backbone interact. energy: 0.401 local terms energy: -390.439771 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -109.409 Dist. restrs. and SS energy: 13.948 (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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1266.771784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.771784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.519643 (E_RNA) where: Base-Base interactions energy: -928.311 where: short stacking energy: -377.562 Base-Backbone interact. energy: 0.317 local terms energy: -366.525481 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -76.939 flat angles C4'-P-C4' energy: -82.179 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -94.652 Dist. restrs. and SS energy: 27.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1232.983375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.983375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.373120 (E_RNA) where: Base-Base interactions energy: -880.266 where: short stacking energy: -349.615 Base-Backbone interact. energy: -0.742 local terms energy: -366.365366 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -77.877 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -90.672 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1629.634870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.634870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.608755 (E_RNA) where: Base-Base interactions energy: -1160.642 where: short stacking energy: -463.115 Base-Backbone interact. energy: 0.679 local terms energy: -473.645789 where: bonds (distance) C4'-P energy: -90.612 bonds (distance) P-C4' energy: -95.072 flat angles C4'-P-C4' energy: -93.500 flat angles P-C4'-P energy: -63.579 tors. eta vs tors. theta energy: -130.883 Dist. restrs. and SS energy: 3.974 (S_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: 327 Temperature: 0.950000 Total energy: -1584.941069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.941069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.715778 (E_RNA) where: Base-Base interactions energy: -1168.227 where: short stacking energy: -487.495 Base-Backbone interact. energy: 7.726 local terms energy: -439.215331 where: bonds (distance) C4'-P energy: -83.792 bonds (distance) P-C4' energy: -74.739 flat angles C4'-P-C4' energy: -91.179 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -132.705 Dist. restrs. and SS energy: 14.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1510.769935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.769935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.332558 (E_RNA) where: Base-Base interactions energy: -1098.375 where: short stacking energy: -449.581 Base-Backbone interact. energy: 0.139 local terms energy: -432.096437 where: bonds (distance) C4'-P energy: -81.120 bonds (distance) P-C4' energy: -82.705 flat angles C4'-P-C4' energy: -92.543 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -123.085 Dist. restrs. and SS energy: 19.563 (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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1514.517319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.517319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.119397 (E_RNA) where: Base-Base interactions energy: -1102.416 where: short stacking energy: -430.435 Base-Backbone interact. energy: -1.218 local terms energy: -414.485321 where: bonds (distance) C4'-P energy: -78.756 bonds (distance) P-C4' energy: -83.147 flat angles C4'-P-C4' energy: -82.137 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -117.679 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1470.848165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.848165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.078913 (E_RNA) where: Base-Base interactions energy: -1079.113 where: short stacking energy: -440.452 Base-Backbone interact. energy: -1.608 local terms energy: -404.358426 where: bonds (distance) C4'-P energy: -71.128 bonds (distance) P-C4' energy: -77.613 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -56.477 tors. eta vs tors. theta energy: -118.724 Dist. restrs. and SS energy: 14.231 (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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1416.502759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.502759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.390502 (E_RNA) where: Base-Base interactions energy: -1033.893 where: short stacking energy: -401.297 Base-Backbone interact. energy: -1.755 local terms energy: -390.742031 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1377.273371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.273371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.233186 (E_RNA) where: Base-Base interactions energy: -989.182 where: short stacking energy: -409.702 Base-Backbone interact. energy: -4.047 local terms energy: -408.004927 where: bonds (distance) C4'-P energy: -75.558 bonds (distance) P-C4' energy: -82.218 flat angles C4'-P-C4' energy: -95.181 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -113.204 Dist. restrs. and SS energy: 23.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1333.782775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.782775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.394772 (E_RNA) where: Base-Base interactions energy: -1001.026 where: short stacking energy: -411.889 Base-Backbone interact. energy: -1.066 local terms energy: -356.302474 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -87.514 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -110.411 Dist. restrs. and SS energy: 24.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1212.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.183764 (E_RNA) where: Base-Base interactions energy: -877.737 where: short stacking energy: -349.342 Base-Backbone interact. energy: 3.801 local terms energy: -363.248187 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -74.604 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -95.463 Dist. restrs. and SS energy: 24.853 (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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1174.298577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.298577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.240281 (E_RNA) where: Base-Base interactions energy: -881.876 where: short stacking energy: -337.591 Base-Backbone interact. energy: 1.527 local terms energy: -310.891185 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 16.942 (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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1627.938368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.938368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.780446 (E_RNA) where: Base-Base interactions energy: -1175.624 where: short stacking energy: -461.896 Base-Backbone interact. energy: -0.523 local terms energy: -455.633459 where: bonds (distance) C4'-P energy: -80.386 bonds (distance) P-C4' energy: -84.317 flat angles C4'-P-C4' energy: -98.427 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -126.340 Dist. restrs. and SS energy: 3.842 (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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1592.250093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.250093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.803069 (E_RNA) where: Base-Base interactions energy: -1144.480 where: short stacking energy: -465.400 Base-Backbone interact. energy: -0.755 local terms energy: -459.567751 where: bonds (distance) C4'-P energy: -81.006 bonds (distance) P-C4' energy: -85.618 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -72.505 tors. eta vs tors. theta energy: -128.415 Dist. restrs. and SS energy: 12.553 (S_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: 328 Temperature: 1.000000 Total energy: -1557.724467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.724467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.510024 (E_RNA) where: Base-Base interactions energy: -1119.521 where: short stacking energy: -449.659 Base-Backbone interact. energy: -2.053 local terms energy: -444.936214 where: bonds (distance) C4'-P energy: -85.688 bonds (distance) P-C4' energy: -77.550 flat angles C4'-P-C4' energy: -98.853 flat angles P-C4'-P energy: -59.970 tors. eta vs tors. theta energy: -122.874 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1494.646836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.646836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.107328 (E_RNA) where: Base-Base interactions energy: -1092.550 where: short stacking energy: -442.450 Base-Backbone interact. energy: 4.204 local terms energy: -428.760655 where: bonds (distance) C4'-P energy: -81.413 bonds (distance) P-C4' energy: -85.810 flat angles C4'-P-C4' energy: -85.183 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -125.474 Dist. restrs. and SS energy: 22.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1444.149991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.149991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.604472 (E_RNA) where: Base-Base interactions energy: -1044.527 where: short stacking energy: -410.584 Base-Backbone interact. energy: -3.247 local terms energy: -406.830685 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -83.743 flat angles C4'-P-C4' energy: -93.776 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -113.424 Dist. restrs. and SS energy: 10.454 (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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1417.163585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.163585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.042416 (E_RNA) where: Base-Base interactions energy: -1014.096 where: short stacking energy: -426.549 Base-Backbone interact. energy: -1.632 local terms energy: -412.313922 where: bonds (distance) C4'-P energy: -74.701 bonds (distance) P-C4' energy: -72.069 flat angles C4'-P-C4' energy: -92.001 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -118.853 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1357.477817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.477817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.109447 (E_RNA) where: Base-Base interactions energy: -1008.639 where: short stacking energy: -392.469 Base-Backbone interact. energy: 3.778 local terms energy: -365.248463 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -61.473 flat angles C4'-P-C4' energy: -78.947 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -115.795 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1287.176150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.176150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.387584 (E_RNA) where: Base-Base interactions energy: -924.060 where: short stacking energy: -367.148 Base-Backbone interact. energy: 1.937 local terms energy: -379.264892 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -84.532 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -105.045 Dist. restrs. and SS energy: 14.211 (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: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1241.108396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.108396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.749992 (E_RNA) where: Base-Base interactions energy: -907.613 where: short stacking energy: -363.013 Base-Backbone interact. energy: -1.195 local terms energy: -355.942405 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -71.282 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -95.784 Dist. restrs. and SS energy: 23.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1176.758365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.758365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.876881 (E_RNA) where: Base-Base interactions energy: -885.646 where: short stacking energy: -344.235 Base-Backbone interact. energy: -3.581 local terms energy: -313.650224 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -92.620 Dist. restrs. and SS energy: 26.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1617.480905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.480905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.297440 (E_RNA) where: Base-Base interactions energy: -1153.751 where: short stacking energy: -471.652 Base-Backbone interact. energy: -0.021 local terms energy: -468.525568 where: bonds (distance) C4'-P energy: -91.771 bonds (distance) P-C4' energy: -85.111 flat angles C4'-P-C4' energy: -97.192 flat angles P-C4'-P energy: -68.273 tors. eta vs tors. theta energy: -126.178 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1586.560624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.560624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.750247 (E_RNA) where: Base-Base interactions energy: -1130.773 where: short stacking energy: -461.750 Base-Backbone interact. energy: -3.484 local terms energy: -469.492896 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -89.888 flat angles C4'-P-C4' energy: -93.246 flat angles P-C4'-P energy: -72.411 tors. eta vs tors. theta energy: -130.424 Dist. restrs. and SS energy: 17.190 (S_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: 329 Temperature: 1.000000 Total energy: -1560.824536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.824536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.048136 (E_RNA) where: Base-Base interactions energy: -1122.185 where: short stacking energy: -463.883 Base-Backbone interact. energy: 1.642 local terms energy: -448.505176 where: bonds (distance) C4'-P energy: -72.266 bonds (distance) P-C4' energy: -75.356 flat angles C4'-P-C4' energy: -93.629 flat angles P-C4'-P energy: -69.588 tors. eta vs tors. theta energy: -137.667 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1469.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.344235 (E_RNA) where: Base-Base interactions energy: -1064.599 where: short stacking energy: -446.249 Base-Backbone interact. energy: 1.096 local terms energy: -421.841584 where: bonds (distance) C4'-P energy: -68.753 bonds (distance) P-C4' energy: -83.182 flat angles C4'-P-C4' energy: -89.568 flat angles P-C4'-P energy: -65.349 tors. eta vs tors. theta energy: -114.990 Dist. restrs. and SS energy: 16.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1449.551630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.551630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.594661 (E_RNA) where: Base-Base interactions energy: -1049.285 where: short stacking energy: -432.954 Base-Backbone interact. energy: -1.987 local terms energy: -402.322531 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -76.707 flat angles C4'-P-C4' energy: -92.184 flat angles P-C4'-P energy: -59.049 tors. eta vs tors. theta energy: -115.163 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1437.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.538278 (E_RNA) where: Base-Base interactions energy: -1026.971 where: short stacking energy: -424.904 Base-Backbone interact. energy: -2.184 local terms energy: -424.383019 where: bonds (distance) C4'-P energy: -83.514 bonds (distance) P-C4' energy: -78.830 flat angles C4'-P-C4' energy: -82.854 flat angles P-C4'-P energy: -56.902 tors. eta vs tors. theta energy: -122.282 Dist. restrs. and SS energy: 15.717 (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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1389.760852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.760852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.819279 (E_RNA) where: Base-Base interactions energy: -1004.751 where: short stacking energy: -397.353 Base-Backbone interact. energy: 3.545 local terms energy: -398.612415 where: bonds (distance) C4'-P energy: -69.034 bonds (distance) P-C4' energy: -73.844 flat angles C4'-P-C4' energy: -90.842 flat angles P-C4'-P energy: -59.224 tors. eta vs tors. theta energy: -105.668 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1299.938445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.938445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.795220 (E_RNA) where: Base-Base interactions energy: -941.227 where: short stacking energy: -395.114 Base-Backbone interact. energy: -3.298 local terms energy: -369.270491 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -107.515 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1276.091664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.091664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.583655 (E_RNA) where: Base-Base interactions energy: -928.036 where: short stacking energy: -383.675 Base-Backbone interact. energy: -2.132 local terms energy: -376.415733 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -88.443 flat angles C4'-P-C4' energy: -83.788 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -107.643 Dist. restrs. and SS energy: 30.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1206.336823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.336823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.550548 (E_RNA) where: Base-Base interactions energy: -910.541 where: short stacking energy: -338.153 Base-Backbone interact. energy: 0.214 local terms energy: -322.223649 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -54.273 tors. eta vs tors. theta energy: -82.792 Dist. restrs. and SS energy: 26.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1638.309371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.309371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.661747 (E_RNA) where: Base-Base interactions energy: -1189.355 where: short stacking energy: -477.937 Base-Backbone interact. energy: -0.366 local terms energy: -452.940733 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -98.186 flat angles P-C4'-P energy: -63.581 tors. eta vs tors. theta energy: -130.083 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1586.900246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.900246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.646326 (E_RNA) where: Base-Base interactions energy: -1154.162 where: short stacking energy: -473.762 Base-Backbone interact. energy: 1.734 local terms energy: -447.218280 where: bonds (distance) C4'-P energy: -70.288 bonds (distance) P-C4' energy: -79.327 flat angles C4'-P-C4' energy: -101.235 flat angles P-C4'-P energy: -60.201 tors. eta vs tors. theta energy: -136.169 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1539.720445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.720445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.528659 (E_RNA) where: Base-Base interactions energy: -1096.972 where: short stacking energy: -436.414 Base-Backbone interact. energy: 1.139 local terms energy: -456.695776 where: bonds (distance) C4'-P energy: -89.456 bonds (distance) P-C4' energy: -83.568 flat angles C4'-P-C4' energy: -102.121 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -123.329 Dist. restrs. and SS energy: 12.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1522.635219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.635219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.695276 (E_RNA) where: Base-Base interactions energy: -1099.422 where: short stacking energy: -440.322 Base-Backbone interact. energy: -3.479 local terms energy: -440.794153 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -70.441 flat angles C4'-P-C4' energy: -100.689 flat angles P-C4'-P energy: -67.961 tors. eta vs tors. theta energy: -130.121 Dist. restrs. and SS energy: 21.060 (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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1435.955056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.955056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.247654 (E_RNA) where: Base-Base interactions energy: -1043.866 where: short stacking energy: -436.170 Base-Backbone interact. energy: -0.453 local terms energy: -408.929023 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -68.811 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -65.261 tors. eta vs tors. theta energy: -113.371 Dist. restrs. and SS energy: 17.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1444.279962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.279962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.574490 (E_RNA) where: Base-Base interactions energy: -1056.373 where: short stacking energy: -407.166 Base-Backbone interact. energy: 1.010 local terms energy: -396.211322 where: bonds (distance) C4'-P energy: -79.348 bonds (distance) P-C4' energy: -66.536 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -106.271 Dist. restrs. and SS energy: 7.295 (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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1420.679888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.679888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.585387 (E_RNA) where: Base-Base interactions energy: -1039.897 where: short stacking energy: -417.787 Base-Backbone interact. energy: -1.602 local terms energy: -389.085741 where: bonds (distance) C4'-P energy: -68.459 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -86.075 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -114.146 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1317.323271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.323271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.076410 (E_RNA) where: Base-Base interactions energy: -944.040 where: short stacking energy: -382.584 Base-Backbone interact. energy: 0.737 local terms energy: -387.772952 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -72.103 flat angles C4'-P-C4' energy: -77.107 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: 13.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1251.771871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.771871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.754141 (E_RNA) where: Base-Base interactions energy: -929.829 where: short stacking energy: -370.178 Base-Backbone interact. energy: 1.807 local terms energy: -347.732248 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -103.523 Dist. restrs. and SS energy: 23.982 (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: 330 Temperature: 1.350000 Total energy: -1222.141682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.141682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.692615 (E_RNA) where: Base-Base interactions energy: -898.826 where: short stacking energy: -329.943 Base-Backbone interact. energy: 0.567 local terms energy: -347.433544 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -77.006 flat angles C4'-P-C4' energy: -77.034 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: 23.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1628.542669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.542669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.161466 (E_RNA) where: Base-Base interactions energy: -1151.082 where: short stacking energy: -471.886 Base-Backbone interact. energy: -1.466 local terms energy: -478.613192 where: bonds (distance) C4'-P energy: -90.106 bonds (distance) P-C4' energy: -95.832 flat angles C4'-P-C4' energy: -97.613 flat angles P-C4'-P energy: -62.563 tors. eta vs tors. theta energy: -132.499 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1585.318472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.318472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.249073 (E_RNA) where: Base-Base interactions energy: -1130.422 where: short stacking energy: -464.895 Base-Backbone interact. energy: -3.608 local terms energy: -461.219045 where: bonds (distance) C4'-P energy: -84.120 bonds (distance) P-C4' energy: -87.861 flat angles C4'-P-C4' energy: -95.784 flat angles P-C4'-P energy: -70.040 tors. eta vs tors. theta energy: -123.414 Dist. restrs. and SS energy: 9.931 (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: 331 Temperature: 1.000000 Total energy: -1545.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.785134 (E_RNA) where: Base-Base interactions energy: -1121.094 where: short stacking energy: -455.312 Base-Backbone interact. energy: 5.013 local terms energy: -439.704364 where: bonds (distance) C4'-P energy: -77.721 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -96.405 flat angles P-C4'-P energy: -57.269 tors. eta vs tors. theta energy: -135.193 Dist. restrs. and SS energy: 10.650 (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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1516.464178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.464178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.337741 (E_RNA) where: Base-Base interactions energy: -1108.901 where: short stacking energy: -436.660 Base-Backbone interact. energy: -0.885 local terms energy: -428.551602 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -80.289 flat angles C4'-P-C4' energy: -84.329 flat angles P-C4'-P energy: -67.656 tors. eta vs tors. theta energy: -128.693 Dist. restrs. and SS energy: 21.874 (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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1431.377028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.377028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.486474 (E_RNA) where: Base-Base interactions energy: -1047.538 where: short stacking energy: -427.498 Base-Backbone interact. energy: 0.208 local terms energy: -399.157053 where: bonds (distance) C4'-P energy: -72.163 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -89.128 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -115.254 Dist. restrs. and SS energy: 15.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1449.955368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.955368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.867948 (E_RNA) where: Base-Base interactions energy: -1066.278 where: short stacking energy: -407.373 Base-Backbone interact. energy: 4.677 local terms energy: -401.266812 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -84.467 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -112.646 Dist. restrs. and SS energy: 12.913 (S_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: 331 Temperature: 1.200000 Total energy: -1396.854279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.854279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.480130 (E_RNA) where: Base-Base interactions energy: -1021.473 where: short stacking energy: -412.767 Base-Backbone interact. energy: 3.949 local terms energy: -391.955555 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -64.748 tors. eta vs tors. theta energy: -112.855 Dist. restrs. and SS energy: 12.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1295.244448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.244448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.086302 (E_RNA) where: Base-Base interactions energy: -937.450 where: short stacking energy: -369.988 Base-Backbone interact. energy: -0.704 local terms energy: -367.932290 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -92.342 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -98.874 Dist. restrs. and SS energy: 10.842 (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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1230.088174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.088174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.839314 (E_RNA) where: Base-Base interactions energy: -901.969 where: short stacking energy: -360.452 Base-Backbone interact. energy: -1.950 local terms energy: -344.920505 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -71.731 flat angles C4'-P-C4' energy: -80.441 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -98.495 Dist. restrs. and SS energy: 18.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1201.921300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.921300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.231860 (E_RNA) where: Base-Base interactions energy: -900.387 where: short stacking energy: -368.906 Base-Backbone interact. energy: 2.076 local terms energy: -326.921731 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -99.970 Dist. restrs. and SS energy: 23.311 (S_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: 332 Temperature: 0.900000 Total energy: -1616.571139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.571139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.211181 (E_RNA) where: Base-Base interactions energy: -1161.826 where: short stacking energy: -454.381 Base-Backbone interact. energy: -2.306 local terms energy: -456.078937 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -91.832 flat angles C4'-P-C4' energy: -91.056 flat angles P-C4'-P energy: -67.570 tors. eta vs tors. theta energy: -122.723 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: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1591.130503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.130503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.336664 (E_RNA) where: Base-Base interactions energy: -1144.243 where: short stacking energy: -455.819 Base-Backbone interact. energy: -0.495 local terms energy: -456.598668 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -87.802 flat angles C4'-P-C4' energy: -101.098 flat angles P-C4'-P energy: -71.522 tors. eta vs tors. theta energy: -123.385 Dist. restrs. and SS energy: 10.206 (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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1555.258411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.258411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.476703 (E_RNA) where: Base-Base interactions energy: -1106.952 where: short stacking energy: -459.302 Base-Backbone interact. energy: 0.017 local terms energy: -452.541976 where: bonds (distance) C4'-P energy: -73.371 bonds (distance) P-C4' energy: -84.202 flat angles C4'-P-C4' energy: -95.963 flat angles P-C4'-P energy: -66.519 tors. eta vs tors. theta energy: -132.488 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1459.158797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.158797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.325370 (E_RNA) where: Base-Base interactions energy: -1052.878 where: short stacking energy: -442.645 Base-Backbone interact. energy: 0.918 local terms energy: -424.365643 where: bonds (distance) C4'-P energy: -77.626 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -86.303 flat angles P-C4'-P energy: -63.653 tors. eta vs tors. theta energy: -118.722 Dist. restrs. and SS energy: 17.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1472.421828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.421828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.491943 (E_RNA) where: Base-Base interactions energy: -1064.887 where: short stacking energy: -423.283 Base-Backbone interact. energy: 0.338 local terms energy: -415.942574 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -77.926 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -113.795 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1383.282785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.282785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.434202 (E_RNA) where: Base-Base interactions energy: -1047.375 where: short stacking energy: -420.347 Base-Backbone interact. energy: -1.332 local terms energy: -350.726881 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -110.222 Dist. restrs. and SS energy: 16.151 (S_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: 332 Temperature: 1.200000 Total energy: -1401.013906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.013906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.064084 (E_RNA) where: Base-Base interactions energy: -1028.873 where: short stacking energy: -409.353 Base-Backbone interact. energy: -2.027 local terms energy: -384.163531 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -84.563 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -111.435 Dist. restrs. and SS energy: 14.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1265.588368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.588368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.317311 (E_RNA) where: Base-Base interactions energy: -943.500 where: short stacking energy: -384.939 Base-Backbone interact. energy: 1.479 local terms energy: -336.296383 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -86.506 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -85.924 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1260.573372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.573372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.893253 (E_RNA) where: Base-Base interactions energy: -938.602 where: short stacking energy: -353.667 Base-Backbone interact. energy: 1.290 local terms energy: -353.581383 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -48.931 tors. eta vs tors. theta energy: -92.104 Dist. restrs. and SS energy: 30.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1202.547745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.547745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.477129 (E_RNA) where: Base-Base interactions energy: -875.213 where: short stacking energy: -341.958 Base-Backbone interact. energy: 2.613 local terms energy: -356.876941 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -73.676 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -93.778 Dist. restrs. and SS energy: 26.929 (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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1626.379436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.379436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.370369 (E_RNA) where: Base-Base interactions energy: -1175.029 where: short stacking energy: -469.671 Base-Backbone interact. energy: 1.763 local terms energy: -458.104456 where: bonds (distance) C4'-P energy: -87.576 bonds (distance) P-C4' energy: -80.694 flat angles C4'-P-C4' energy: -91.187 flat angles P-C4'-P energy: -67.642 tors. eta vs tors. theta energy: -131.006 Dist. restrs. and SS energy: 4.991 (S_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: 333 Temperature: 0.950000 Total energy: -1572.336961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.336961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.431557 (E_RNA) where: Base-Base interactions energy: -1127.091 where: short stacking energy: -449.259 Base-Backbone interact. energy: -0.897 local terms energy: -456.443940 where: bonds (distance) C4'-P energy: -81.547 bonds (distance) P-C4' energy: -90.890 flat angles C4'-P-C4' energy: -96.350 flat angles P-C4'-P energy: -66.717 tors. eta vs tors. theta energy: -120.940 Dist. restrs. and SS energy: 12.095 (S_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: 333 Temperature: 1.000000 Total energy: -1546.463410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.463410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.361910 (E_RNA) where: Base-Base interactions energy: -1099.732 where: short stacking energy: -460.697 Base-Backbone interact. energy: -4.248 local terms energy: -449.382443 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -87.303 flat angles C4'-P-C4' energy: -94.140 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -130.420 Dist. restrs. and SS energy: 6.898 (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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1507.167731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.167731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.007931 (E_RNA) where: Base-Base interactions energy: -1090.092 where: short stacking energy: -424.920 Base-Backbone interact. energy: -2.749 local terms energy: -420.166937 where: bonds (distance) C4'-P energy: -75.297 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -94.154 flat angles P-C4'-P energy: -56.159 tors. eta vs tors. theta energy: -119.415 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1460.250030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.250030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.860952 (E_RNA) where: Base-Base interactions energy: -1070.788 where: short stacking energy: -426.538 Base-Backbone interact. energy: -0.956 local terms energy: -410.116643 where: bonds (distance) C4'-P energy: -83.117 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -82.302 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -118.490 Dist. restrs. and SS energy: 21.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1430.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.152644 (E_RNA) where: Base-Base interactions energy: -1046.742 where: short stacking energy: -424.681 Base-Backbone interact. energy: 0.966 local terms energy: -402.376765 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -66.160 flat angles C4'-P-C4' energy: -92.863 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -120.675 Dist. restrs. and SS energy: 17.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1368.701500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.701500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.637030 (E_RNA) where: Base-Base interactions energy: -987.306 where: short stacking energy: -406.382 Base-Backbone interact. energy: -0.498 local terms energy: -396.833106 where: bonds (distance) C4'-P energy: -74.750 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -116.931 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1277.727658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.727658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.097338 (E_RNA) where: Base-Base interactions energy: -949.980 where: short stacking energy: -380.962 Base-Backbone interact. energy: 4.391 local terms energy: -343.507883 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -92.345 Dist. restrs. and SS energy: 11.370 (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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1257.628767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.628767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.165884 (E_RNA) where: Base-Base interactions energy: -933.408 where: short stacking energy: -370.357 Base-Backbone interact. energy: -4.339 local terms energy: -333.419156 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -76.107 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -95.280 Dist. restrs. and SS energy: 13.537 (S_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: 333 Temperature: 1.350000 Total energy: -1215.319799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.319799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.543967 (E_RNA) where: Base-Base interactions energy: -891.268 where: short stacking energy: -364.036 Base-Backbone interact. energy: -1.346 local terms energy: -342.930266 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -80.576 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -102.769 Dist. restrs. and SS energy: 20.224 (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: 334 Temperature: 0.900000 Total energy: -1613.601225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.601225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.043882 (E_RNA) where: Base-Base interactions energy: -1166.591 where: short stacking energy: -467.869 Base-Backbone interact. energy: -1.458 local terms energy: -449.994667 where: bonds (distance) C4'-P energy: -83.245 bonds (distance) P-C4' energy: -76.601 flat angles C4'-P-C4' energy: -95.851 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -125.068 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1560.535295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.535295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.367716 (E_RNA) where: Base-Base interactions energy: -1125.679 where: short stacking energy: -456.091 Base-Backbone interact. energy: -2.110 local terms energy: -444.579501 where: bonds (distance) C4'-P energy: -93.601 bonds (distance) P-C4' energy: -86.180 flat angles C4'-P-C4' energy: -87.694 flat angles P-C4'-P energy: -53.355 tors. eta vs tors. theta energy: -123.750 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1541.146318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.146318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.341231 (E_RNA) where: Base-Base interactions energy: -1099.475 where: short stacking energy: -456.570 Base-Backbone interact. energy: -1.013 local terms energy: -457.853324 where: bonds (distance) C4'-P energy: -75.746 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -102.672 flat angles P-C4'-P energy: -73.637 tors. eta vs tors. theta energy: -127.572 Dist. restrs. and SS energy: 17.195 (S_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: 334 Temperature: 1.050000 Total energy: -1478.913746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.913746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.164501 (E_RNA) where: Base-Base interactions energy: -1061.526 where: short stacking energy: -415.058 Base-Backbone interact. energy: -2.882 local terms energy: -420.756976 where: bonds (distance) C4'-P energy: -75.191 bonds (distance) P-C4' energy: -84.997 flat angles C4'-P-C4' energy: -93.018 flat angles P-C4'-P energy: -58.861 tors. eta vs tors. theta energy: -108.690 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1470.225363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.225363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.101758 (E_RNA) where: Base-Base interactions energy: -1070.487 where: short stacking energy: -415.769 Base-Backbone interact. energy: -1.825 local terms energy: -413.789654 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -91.095 flat angles P-C4'-P energy: -63.335 tors. eta vs tors. theta energy: -116.510 Dist. restrs. and SS energy: 15.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1414.191281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.191281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.500786 (E_RNA) where: Base-Base interactions energy: -1047.268 where: short stacking energy: -431.490 Base-Backbone interact. energy: 2.480 local terms energy: -388.713186 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -89.828 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -118.633 Dist. restrs. and SS energy: 19.310 (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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1382.939979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.939979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.034080 (E_RNA) where: Base-Base interactions energy: -1014.041 where: short stacking energy: -398.487 Base-Backbone interact. energy: -1.922 local terms energy: -388.071297 where: bonds (distance) C4'-P energy: -68.088 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -85.098 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 21.094 (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: 334 Temperature: 1.250000 Total energy: -1330.034822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.034822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.212927 (E_RNA) where: Base-Base interactions energy: -969.876 where: short stacking energy: -389.658 Base-Backbone interact. energy: -1.998 local terms energy: -369.338548 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -83.455 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -98.943 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1251.495387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.495387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.083218 (E_RNA) where: Base-Base interactions energy: -919.730 where: short stacking energy: -361.949 Base-Backbone interact. energy: -2.536 local terms energy: -348.817249 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -85.216 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -90.900 Dist. restrs. and SS energy: 19.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1194.629167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.629167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.767502 (E_RNA) where: Base-Base interactions energy: -870.612 where: short stacking energy: -312.106 Base-Backbone interact. energy: -1.781 local terms energy: -345.373769 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -81.152 Dist. restrs. and SS energy: 23.138 (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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1632.055699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.666288 (E_RNA) where: Base-Base interactions energy: -1158.504 where: short stacking energy: -475.538 Base-Backbone interact. energy: -1.275 local terms energy: -477.887287 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -95.892 flat angles C4'-P-C4' energy: -98.011 flat angles P-C4'-P energy: -77.516 tors. eta vs tors. theta energy: -128.752 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1541.627207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.627207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.788764 (E_RNA) where: Base-Base interactions energy: -1105.469 where: short stacking energy: -436.966 Base-Backbone interact. energy: -1.525 local terms energy: -445.794089 where: bonds (distance) C4'-P energy: -85.238 bonds (distance) P-C4' energy: -85.328 flat angles C4'-P-C4' energy: -93.748 flat angles P-C4'-P energy: -65.986 tors. eta vs tors. theta energy: -115.494 Dist. restrs. and SS energy: 11.162 (S_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: 335 Temperature: 1.000000 Total energy: -1555.948726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.948726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.229867 (E_RNA) where: Base-Base interactions energy: -1103.292 where: short stacking energy: -452.174 Base-Backbone interact. energy: -1.595 local terms energy: -461.343234 where: bonds (distance) C4'-P energy: -85.537 bonds (distance) P-C4' energy: -88.335 flat angles C4'-P-C4' energy: -100.554 flat angles P-C4'-P energy: -57.469 tors. eta vs tors. theta energy: -129.448 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1522.032567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.032567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.518022 (E_RNA) where: Base-Base interactions energy: -1088.712 where: short stacking energy: -446.669 Base-Backbone interact. energy: -1.681 local terms energy: -442.125025 where: bonds (distance) C4'-P energy: -79.812 bonds (distance) P-C4' energy: -75.042 flat angles C4'-P-C4' energy: -95.734 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -126.788 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1464.166469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.166469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.369715 (E_RNA) where: Base-Base interactions energy: -1053.866 where: short stacking energy: -416.057 Base-Backbone interact. energy: -0.972 local terms energy: -415.532287 where: bonds (distance) C4'-P energy: -72.972 bonds (distance) P-C4' energy: -84.460 flat angles C4'-P-C4' energy: -91.630 flat angles P-C4'-P energy: -58.869 tors. eta vs tors. theta energy: -107.602 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1448.755133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.755133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.506143 (E_RNA) where: Base-Base interactions energy: -1031.806 where: short stacking energy: -414.956 Base-Backbone interact. energy: -2.190 local terms energy: -427.510309 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -81.419 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -127.269 Dist. restrs. and SS energy: 12.751 (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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1385.738029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.738029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.276375 (E_RNA) where: Base-Base interactions energy: -990.187 where: short stacking energy: -409.274 Base-Backbone interact. energy: 0.677 local terms energy: -405.766765 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -66.587 flat angles C4'-P-C4' energy: -78.329 flat angles P-C4'-P energy: -69.172 tors. eta vs tors. theta energy: -122.597 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1290.697577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.223949 (E_RNA) where: Base-Base interactions energy: -945.096 where: short stacking energy: -360.856 Base-Backbone interact. energy: 8.616 local terms energy: -379.743859 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -80.737 flat angles C4'-P-C4' energy: -82.891 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -97.161 Dist. restrs. and SS energy: 25.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1270.819382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.819382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.326805 (E_RNA) where: Base-Base interactions energy: -906.759 where: short stacking energy: -363.282 Base-Backbone interact. energy: -3.009 local terms energy: -382.559223 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -93.294 flat angles C4'-P-C4' energy: -71.283 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -106.171 Dist. restrs. and SS energy: 21.507 (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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1220.797587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.797587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.436416 (E_RNA) where: Base-Base interactions energy: -891.613 where: short stacking energy: -350.372 Base-Backbone interact. energy: 5.089 local terms energy: -356.912383 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -84.396 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -93.831 Dist. restrs. and SS energy: 22.639 (S_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: 336 Temperature: 0.900000 Total energy: -1584.478169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.478169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.938770 (E_RNA) where: Base-Base interactions energy: -1150.180 where: short stacking energy: -476.331 Base-Backbone interact. energy: -2.427 local terms energy: -439.332165 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -95.803 flat angles P-C4'-P energy: -72.445 tors. eta vs tors. theta energy: -127.841 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1570.794125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.794125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.982911 (E_RNA) where: Base-Base interactions energy: -1130.280 where: short stacking energy: -454.700 Base-Backbone interact. energy: -1.257 local terms energy: -454.445692 where: bonds (distance) C4'-P energy: -76.353 bonds (distance) P-C4' energy: -85.894 flat angles C4'-P-C4' energy: -92.391 flat angles P-C4'-P energy: -68.250 tors. eta vs tors. theta energy: -131.558 Dist. restrs. and SS energy: 15.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1546.993023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.993023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.542071 (E_RNA) where: Base-Base interactions energy: -1095.241 where: short stacking energy: -445.179 Base-Backbone interact. energy: -1.682 local terms energy: -456.618977 where: bonds (distance) C4'-P energy: -74.984 bonds (distance) P-C4' energy: -90.249 flat angles C4'-P-C4' energy: -94.942 flat angles P-C4'-P energy: -69.012 tors. eta vs tors. theta energy: -127.433 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1522.630674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.630674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.442624 (E_RNA) where: Base-Base interactions energy: -1108.046 where: short stacking energy: -442.215 Base-Backbone interact. energy: -3.051 local terms energy: -423.345684 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -88.220 flat angles C4'-P-C4' energy: -83.511 flat angles P-C4'-P energy: -57.569 tors. eta vs tors. theta energy: -122.536 Dist. restrs. and SS energy: 11.812 (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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1471.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.821450 (E_RNA) where: Base-Base interactions energy: -1054.829 where: short stacking energy: -416.367 Base-Backbone interact. energy: -1.194 local terms energy: -425.798883 where: bonds (distance) C4'-P energy: -82.199 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -93.578 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -120.414 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1436.245829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.245829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.864187 (E_RNA) where: Base-Base interactions energy: -1038.233 where: short stacking energy: -411.688 Base-Backbone interact. energy: -1.363 local terms energy: -419.268613 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -77.539 flat angles C4'-P-C4' energy: -87.022 flat angles P-C4'-P energy: -58.969 tors. eta vs tors. theta energy: -126.744 Dist. restrs. and SS energy: 22.618 (S_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: 336 Temperature: 1.200000 Total energy: -1420.881154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.881154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.324816 (E_RNA) where: Base-Base interactions energy: -1051.008 where: short stacking energy: -410.451 Base-Backbone interact. energy: -0.458 local terms energy: -379.858761 where: bonds (distance) C4'-P energy: -76.827 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -114.024 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1273.273586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.273586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.307056 (E_RNA) where: Base-Base interactions energy: -920.905 where: short stacking energy: -372.372 Base-Backbone interact. energy: -1.251 local terms energy: -372.150413 where: bonds (distance) C4'-P energy: -76.854 bonds (distance) P-C4' energy: -70.385 flat angles C4'-P-C4' energy: -83.360 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -107.124 Dist. restrs. and SS energy: 21.033 (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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1273.380988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.380988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.780942 (E_RNA) where: Base-Base interactions energy: -932.586 where: short stacking energy: -380.744 Base-Backbone interact. energy: -1.235 local terms energy: -361.959824 where: bonds (distance) C4'-P energy: -71.818 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -103.595 Dist. restrs. and SS energy: 22.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1211.641117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.641117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.317160 (E_RNA) where: Base-Base interactions energy: -913.240 where: short stacking energy: -350.221 Base-Backbone interact. energy: 6.805 local terms energy: -329.881895 where: bonds (distance) C4'-P energy: -71.529 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -76.315 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -85.950 Dist. restrs. and SS energy: 24.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1599.234506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.234506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.323709 (E_RNA) where: Base-Base interactions energy: -1141.500 where: short stacking energy: -478.623 Base-Backbone interact. energy: -2.202 local terms energy: -466.621553 where: bonds (distance) C4'-P energy: -92.697 bonds (distance) P-C4' energy: -84.758 flat angles C4'-P-C4' energy: -96.822 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: -126.284 Dist. restrs. and SS energy: 11.089 (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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1563.312385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.312385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.212759 (E_RNA) where: Base-Base interactions energy: -1115.145 where: short stacking energy: -439.314 Base-Backbone interact. energy: -2.070 local terms energy: -458.997379 where: bonds (distance) C4'-P energy: -86.338 bonds (distance) P-C4' energy: -91.981 flat angles C4'-P-C4' energy: -90.339 flat angles P-C4'-P energy: -64.328 tors. eta vs tors. theta energy: -126.011 Dist. restrs. and SS energy: 12.900 (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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1542.936193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.936193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.352778 (E_RNA) where: Base-Base interactions energy: -1098.578 where: short stacking energy: -434.649 Base-Backbone interact. energy: 4.500 local terms energy: -458.274976 where: bonds (distance) C4'-P energy: -88.307 bonds (distance) P-C4' energy: -78.121 flat angles C4'-P-C4' energy: -100.516 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -123.161 Dist. restrs. and SS energy: 9.417 (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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1491.028874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.028874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.423230 (E_RNA) where: Base-Base interactions energy: -1073.486 where: short stacking energy: -429.852 Base-Backbone interact. energy: -2.249 local terms energy: -435.688030 where: bonds (distance) C4'-P energy: -78.968 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -94.862 flat angles P-C4'-P energy: -66.176 tors. eta vs tors. theta energy: -115.153 Dist. restrs. and SS energy: 20.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1493.885540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.885540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.397625 (E_RNA) where: Base-Base interactions energy: -1082.616 where: short stacking energy: -431.041 Base-Backbone interact. energy: -0.778 local terms energy: -420.004187 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -78.576 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -122.571 Dist. restrs. and SS energy: 9.512 (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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1434.976851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.976851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.338750 (E_RNA) where: Base-Base interactions energy: -1043.799 where: short stacking energy: -414.845 Base-Backbone interact. energy: 2.276 local terms energy: -408.815936 where: bonds (distance) C4'-P energy: -76.796 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -84.088 flat angles P-C4'-P energy: -64.962 tors. eta vs tors. theta energy: -113.366 Dist. restrs. and SS energy: 15.362 (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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1409.976196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.976196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.846141 (E_RNA) where: Base-Base interactions energy: -1021.973 where: short stacking energy: -414.174 Base-Backbone interact. energy: 0.990 local terms energy: -408.863225 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -75.651 flat angles C4'-P-C4' energy: -84.442 flat angles P-C4'-P energy: -57.501 tors. eta vs tors. theta energy: -116.770 Dist. restrs. and SS energy: 19.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1291.802170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.802170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.740913 (E_RNA) where: Base-Base interactions energy: -918.821 where: short stacking energy: -359.949 Base-Backbone interact. energy: 1.750 local terms energy: -397.669993 where: bonds (distance) C4'-P energy: -77.638 bonds (distance) P-C4' energy: -82.667 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -101.042 Dist. restrs. and SS energy: 22.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1237.346279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.346279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.228297 (E_RNA) where: Base-Base interactions energy: -884.820 where: short stacking energy: -348.224 Base-Backbone interact. energy: -0.830 local terms energy: -360.578096 where: bonds (distance) C4'-P energy: -72.101 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -76.982 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1226.093663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.093663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.610139 (E_RNA) where: Base-Base interactions energy: -888.134 where: short stacking energy: -343.129 Base-Backbone interact. energy: 0.541 local terms energy: -361.016917 where: bonds (distance) C4'-P energy: -71.753 bonds (distance) P-C4' energy: -76.844 flat angles C4'-P-C4' energy: -73.060 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: 22.516 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1617.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.597255 (E_RNA) where: Base-Base interactions energy: -1160.458 where: short stacking energy: -470.486 Base-Backbone interact. energy: -2.874 local terms energy: -463.264963 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -90.591 flat angles C4'-P-C4' energy: -99.324 flat angles P-C4'-P energy: -73.939 tors. eta vs tors. theta energy: -125.246 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1582.754133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.754133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.941167 (E_RNA) where: Base-Base interactions energy: -1142.289 where: short stacking energy: -451.533 Base-Backbone interact. energy: 3.524 local terms energy: -457.175573 where: bonds (distance) C4'-P energy: -84.815 bonds (distance) P-C4' energy: -81.736 flat angles C4'-P-C4' energy: -97.800 flat angles P-C4'-P energy: -73.467 tors. eta vs tors. theta energy: -119.357 Dist. restrs. and SS energy: 13.187 (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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1540.812594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.812594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.701674 (E_RNA) where: Base-Base interactions energy: -1117.215 where: short stacking energy: -446.697 Base-Backbone interact. energy: -2.755 local terms energy: -432.732011 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -79.445 flat angles C4'-P-C4' energy: -88.487 flat angles P-C4'-P energy: -62.246 tors. eta vs tors. theta energy: -127.006 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1489.226845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.226845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.361573 (E_RNA) where: Base-Base interactions energy: -1075.628 where: short stacking energy: -448.178 Base-Backbone interact. energy: -0.334 local terms energy: -427.399385 where: bonds (distance) C4'-P energy: -72.436 bonds (distance) P-C4' energy: -80.214 flat angles C4'-P-C4' energy: -95.417 flat angles P-C4'-P energy: -58.582 tors. eta vs tors. theta energy: -120.750 Dist. restrs. and SS energy: 14.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1499.638594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.638594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.087550 (E_RNA) where: Base-Base interactions energy: -1099.703 where: short stacking energy: -441.519 Base-Backbone interact. energy: -2.024 local terms energy: -405.360051 where: bonds (distance) C4'-P energy: -70.048 bonds (distance) P-C4' energy: -79.240 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -119.698 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1432.493814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.493814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.641166 (E_RNA) where: Base-Base interactions energy: -1051.008 where: short stacking energy: -426.990 Base-Backbone interact. energy: -0.419 local terms energy: -391.214161 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -86.001 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -111.445 Dist. restrs. and SS energy: 10.147 (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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1413.352380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.352380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.730408 (E_RNA) where: Base-Base interactions energy: -1034.017 where: short stacking energy: -413.754 Base-Backbone interact. energy: 1.748 local terms energy: -400.460648 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -84.435 flat angles C4'-P-C4' energy: -85.955 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -117.889 Dist. restrs. and SS energy: 19.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1304.484150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.484150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.251733 (E_RNA) where: Base-Base interactions energy: -955.466 where: short stacking energy: -376.624 Base-Backbone interact. energy: -1.768 local terms energy: -364.017795 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -87.596 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: 16.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1238.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.071990 (E_RNA) where: Base-Base interactions energy: -925.247 where: short stacking energy: -367.736 Base-Backbone interact. energy: 15.833 local terms energy: -348.657564 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -81.249 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -89.928 Dist. restrs. and SS energy: 19.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1208.181965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.181965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.971443 (E_RNA) where: Base-Base interactions energy: -886.186 where: short stacking energy: -350.361 Base-Backbone interact. energy: -0.071 local terms energy: -334.714227 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -90.072 Dist. restrs. and SS energy: 12.789 (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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1588.694602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.694602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.999556 (E_RNA) where: Base-Base interactions energy: -1130.739 where: short stacking energy: -452.904 Base-Backbone interact. energy: 0.673 local terms energy: -469.933546 where: bonds (distance) C4'-P energy: -82.585 bonds (distance) P-C4' energy: -94.365 flat angles C4'-P-C4' energy: -96.661 flat angles P-C4'-P energy: -78.724 tors. eta vs tors. theta energy: -117.599 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1558.398893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.398893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.413744 (E_RNA) where: Base-Base interactions energy: -1124.256 where: short stacking energy: -453.552 Base-Backbone interact. energy: 0.185 local terms energy: -446.343260 where: bonds (distance) C4'-P energy: -87.248 bonds (distance) P-C4' energy: -82.779 flat angles C4'-P-C4' energy: -98.146 flat angles P-C4'-P energy: -56.895 tors. eta vs tors. theta energy: -121.275 Dist. restrs. and SS energy: 12.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1535.477029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.477029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.578174 (E_RNA) where: Base-Base interactions energy: -1096.755 where: short stacking energy: -438.054 Base-Backbone interact. energy: -1.436 local terms energy: -449.387009 where: bonds (distance) C4'-P energy: -83.701 bonds (distance) P-C4' energy: -90.491 flat angles C4'-P-C4' energy: -88.651 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -124.300 Dist. restrs. and SS energy: 12.101 (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: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1518.333187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.333187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.238918 (E_RNA) where: Base-Base interactions energy: -1102.486 where: short stacking energy: -441.671 Base-Backbone interact. energy: -0.547 local terms energy: -420.205818 where: bonds (distance) C4'-P energy: -80.906 bonds (distance) P-C4' energy: -67.131 flat angles C4'-P-C4' energy: -95.609 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -117.108 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1484.574128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.574128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.080717 (E_RNA) where: Base-Base interactions energy: -1084.995 where: short stacking energy: -442.367 Base-Backbone interact. energy: -0.047 local terms energy: -411.038707 where: bonds (distance) C4'-P energy: -69.237 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -93.659 flat angles P-C4'-P energy: -64.864 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: 11.507 (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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1395.880448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.880448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.070928 (E_RNA) where: Base-Base interactions energy: -1020.714 where: short stacking energy: -398.311 Base-Backbone interact. energy: -1.811 local terms energy: -389.545956 where: bonds (distance) C4'-P energy: -76.388 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -58.893 tors. eta vs tors. theta energy: -103.457 Dist. restrs. and SS energy: 16.190 (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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1379.265534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.265534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.978367 (E_RNA) where: Base-Base interactions energy: -990.512 where: short stacking energy: -396.160 Base-Backbone interact. energy: -1.892 local terms energy: -411.574430 where: bonds (distance) C4'-P energy: -73.231 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -62.211 tors. eta vs tors. theta energy: -116.047 Dist. restrs. and SS energy: 24.713 (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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1294.879808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.879808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.315533 (E_RNA) where: Base-Base interactions energy: -948.375 where: short stacking energy: -375.613 Base-Backbone interact. energy: 0.033 local terms energy: -381.973507 where: bonds (distance) C4'-P energy: -71.154 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -81.337 flat angles P-C4'-P energy: -63.952 tors. eta vs tors. theta energy: -98.255 Dist. restrs. and SS energy: 35.436 (S_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: 339 Temperature: 1.300000 Total energy: -1230.970695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.970695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.155278 (E_RNA) where: Base-Base interactions energy: -895.634 where: short stacking energy: -353.462 Base-Backbone interact. energy: -2.021 local terms energy: -357.500534 where: bonds (distance) C4'-P energy: -79.050 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -77.804 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: 24.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1193.385980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.385980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.541897 (E_RNA) where: Base-Base interactions energy: -853.077 where: short stacking energy: -335.723 Base-Backbone interact. energy: -2.587 local terms energy: -355.877060 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -91.554 Dist. restrs. and SS energy: 18.156 (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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1589.251169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.251169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.801665 (E_RNA) where: Base-Base interactions energy: -1149.440 where: short stacking energy: -471.913 Base-Backbone interact. energy: -1.379 local terms energy: -450.982892 where: bonds (distance) C4'-P energy: -83.921 bonds (distance) P-C4' energy: -81.215 flat angles C4'-P-C4' energy: -98.356 flat angles P-C4'-P energy: -64.830 tors. eta vs tors. theta energy: -122.660 Dist. restrs. and SS energy: 12.550 (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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1581.824403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.824403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.387060 (E_RNA) where: Base-Base interactions energy: -1123.010 where: short stacking energy: -451.440 Base-Backbone interact. energy: 1.256 local terms energy: -472.633136 where: bonds (distance) C4'-P energy: -89.029 bonds (distance) P-C4' energy: -85.224 flat angles C4'-P-C4' energy: -100.405 flat angles P-C4'-P energy: -71.141 tors. eta vs tors. theta energy: -126.834 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1537.522958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.522958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.785841 (E_RNA) where: Base-Base interactions energy: -1112.087 where: short stacking energy: -461.431 Base-Backbone interact. energy: 0.507 local terms energy: -435.206208 where: bonds (distance) C4'-P energy: -74.047 bonds (distance) P-C4' energy: -78.638 flat angles C4'-P-C4' energy: -93.940 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -125.432 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1504.646199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.646199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.809448 (E_RNA) where: Base-Base interactions energy: -1104.279 where: short stacking energy: -439.110 Base-Backbone interact. energy: 2.992 local terms energy: -416.522469 where: bonds (distance) C4'-P energy: -78.952 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -95.077 flat angles P-C4'-P energy: -61.877 tors. eta vs tors. theta energy: -120.393 Dist. restrs. and SS energy: 13.163 (S_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: 340 Temperature: 1.100000 Total energy: -1476.507049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.507049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.923558 (E_RNA) where: Base-Base interactions energy: -1076.330 where: short stacking energy: -438.325 Base-Backbone interact. energy: -1.808 local terms energy: -408.785856 where: bonds (distance) C4'-P energy: -74.429 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -117.575 Dist. restrs. and SS energy: 10.417 (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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1397.724645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.724645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.230259 (E_RNA) where: Base-Base interactions energy: -1023.580 where: short stacking energy: -411.296 Base-Backbone interact. energy: 0.951 local terms energy: -387.601610 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -80.609 flat angles C4'-P-C4' energy: -85.105 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -114.325 Dist. restrs. and SS energy: 12.506 (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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1369.071892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.071892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.749797 (E_RNA) where: Base-Base interactions energy: -1011.448 where: short stacking energy: -407.978 Base-Backbone interact. energy: -0.868 local terms energy: -378.433766 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -88.025 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -105.165 Dist. restrs. and SS energy: 21.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1270.795636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.795636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.253869 (E_RNA) where: Base-Base interactions energy: -930.498 where: short stacking energy: -374.000 Base-Backbone interact. energy: -1.504 local terms energy: -360.251723 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -74.159 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -95.654 Dist. restrs. and SS energy: 21.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1235.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.329973 (E_RNA) where: Base-Base interactions energy: -908.793 where: short stacking energy: -331.013 Base-Backbone interact. energy: 0.183 local terms energy: -353.720121 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -85.701 flat angles C4'-P-C4' energy: -65.774 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 26.495 (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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1201.673144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.673144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.600223 (E_RNA) where: Base-Base interactions energy: -893.193 where: short stacking energy: -350.084 Base-Backbone interact. energy: -0.803 local terms energy: -333.604064 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -101.782 Dist. restrs. and SS energy: 25.927 (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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1608.541165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.541165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.081003 (E_RNA) where: Base-Base interactions energy: -1163.738 where: short stacking energy: -463.951 Base-Backbone interact. energy: 2.936 local terms energy: -455.279008 where: bonds (distance) C4'-P energy: -73.478 bonds (distance) P-C4' energy: -87.805 flat angles C4'-P-C4' energy: -103.237 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -123.323 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1546.941324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.941324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.019104 (E_RNA) where: Base-Base interactions energy: -1114.417 where: short stacking energy: -449.768 Base-Backbone interact. energy: -1.031 local terms energy: -438.571926 where: bonds (distance) C4'-P energy: -72.933 bonds (distance) P-C4' energy: -84.390 flat angles C4'-P-C4' energy: -89.067 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -124.441 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1557.322915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.322915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.517965 (E_RNA) where: Base-Base interactions energy: -1119.654 where: short stacking energy: -443.868 Base-Backbone interact. energy: -1.825 local terms energy: -447.039290 where: bonds (distance) C4'-P energy: -81.067 bonds (distance) P-C4' energy: -89.202 flat angles C4'-P-C4' energy: -88.566 flat angles P-C4'-P energy: -66.941 tors. eta vs tors. theta energy: -121.263 Dist. restrs. and SS energy: 11.195 (S_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: 341 Temperature: 1.050000 Total energy: -1474.712401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.712401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.698242 (E_RNA) where: Base-Base interactions energy: -1078.831 where: short stacking energy: -426.514 Base-Backbone interact. energy: -0.273 local terms energy: -409.594844 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -62.654 tors. eta vs tors. theta energy: -109.874 Dist. restrs. and SS energy: 13.986 (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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1482.159740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.159740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.618210 (E_RNA) where: Base-Base interactions energy: -1079.821 where: short stacking energy: -417.808 Base-Backbone interact. energy: -0.386 local terms energy: -412.411511 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -86.307 flat angles C4'-P-C4' energy: -86.154 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -113.520 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1406.903018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.903018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.859073 (E_RNA) where: Base-Base interactions energy: -1017.870 where: short stacking energy: -410.614 Base-Backbone interact. energy: -1.204 local terms energy: -404.785560 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -78.123 flat angles C4'-P-C4' energy: -93.422 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -109.628 Dist. restrs. and SS energy: 16.956 (S_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: 341 Temperature: 1.200000 Total energy: -1382.033778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.549491 (E_RNA) where: Base-Base interactions energy: -1012.390 where: short stacking energy: -421.215 Base-Backbone interact. energy: 0.050 local terms energy: -390.209049 where: bonds (distance) C4'-P energy: -75.273 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -117.578 Dist. restrs. and SS energy: 20.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1251.136680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.136680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.030438 (E_RNA) where: Base-Base interactions energy: -924.826 where: short stacking energy: -369.085 Base-Backbone interact. energy: -1.058 local terms energy: -356.147060 where: bonds (distance) C4'-P energy: -73.966 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -74.404 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -104.340 Dist. restrs. and SS energy: 30.894 (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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1238.273945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.273945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.780387 (E_RNA) where: Base-Base interactions energy: -912.975 where: short stacking energy: -362.336 Base-Backbone interact. energy: 1.289 local terms energy: -362.094768 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -59.124 tors. eta vs tors. theta energy: -100.659 Dist. restrs. and SS energy: 35.506 (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: 341 Temperature: 1.350000 Total energy: -1250.333188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.333188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.695489 (E_RNA) where: Base-Base interactions energy: -917.681 where: short stacking energy: -381.923 Base-Backbone interact. energy: 1.933 local terms energy: -351.946629 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -82.948 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -96.796 Dist. restrs. and SS energy: 17.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1615.344377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.344377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.981527 (E_RNA) where: Base-Base interactions energy: -1147.694 where: short stacking energy: -454.590 Base-Backbone interact. energy: -2.650 local terms energy: -471.637525 where: bonds (distance) C4'-P energy: -81.238 bonds (distance) P-C4' energy: -90.168 flat angles C4'-P-C4' energy: -89.402 flat angles P-C4'-P energy: -79.242 tors. eta vs tors. theta energy: -131.587 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1572.553521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.553521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.185521 (E_RNA) where: Base-Base interactions energy: -1129.739 where: short stacking energy: -457.635 Base-Backbone interact. energy: -1.903 local terms energy: -446.544057 where: bonds (distance) C4'-P energy: -75.301 bonds (distance) P-C4' energy: -85.034 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -68.284 tors. eta vs tors. theta energy: -123.866 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1545.725838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.725838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.804330 (E_RNA) where: Base-Base interactions energy: -1122.326 where: short stacking energy: -465.176 Base-Backbone interact. energy: -1.352 local terms energy: -432.126302 where: bonds (distance) C4'-P energy: -79.125 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -93.350 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -130.979 Dist. restrs. and SS energy: 10.078 (S_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: -1479.928989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.928989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.860560 (E_RNA) where: Base-Base interactions energy: -1083.298 where: short stacking energy: -427.662 Base-Backbone interact. energy: 1.194 local terms energy: -415.756246 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -78.043 flat angles C4'-P-C4' energy: -88.392 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -123.672 Dist. restrs. and SS energy: 17.932 (S_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: 342 Temperature: 1.100000 Total energy: -1457.864310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.266109 (E_RNA) where: Base-Base interactions energy: -1070.979 where: short stacking energy: -416.073 Base-Backbone interact. energy: 0.950 local terms energy: -401.236817 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -73.734 flat angles C4'-P-C4' energy: -88.861 flat angles P-C4'-P energy: -57.174 tors. eta vs tors. theta energy: -112.968 Dist. restrs. and SS energy: 13.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1436.598924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.598924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.925016 (E_RNA) where: Base-Base interactions energy: -1040.008 where: short stacking energy: -417.678 Base-Backbone interact. energy: -1.671 local terms energy: -403.246053 where: bonds (distance) C4'-P energy: -73.834 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -91.065 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -117.652 Dist. restrs. and SS energy: 8.326 (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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1385.306614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.306614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.762953 (E_RNA) where: Base-Base interactions energy: -1021.700 where: short stacking energy: -389.253 Base-Backbone interact. energy: -1.073 local terms energy: -383.989733 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -92.794 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -111.308 Dist. restrs. and SS energy: 21.456 (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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1325.548567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.548567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.124704 (E_RNA) where: Base-Base interactions energy: -968.130 where: short stacking energy: -391.100 Base-Backbone interact. energy: -0.285 local terms energy: -379.709954 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -59.641 tors. eta vs tors. theta energy: -102.082 Dist. restrs. and SS energy: 22.576 (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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1276.181291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.181291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.076378 (E_RNA) where: Base-Base interactions energy: -945.277 where: short stacking energy: -386.780 Base-Backbone interact. energy: -1.505 local terms energy: -347.295129 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -77.020 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -96.059 Dist. restrs. and SS energy: 17.895 (S_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: 342 Temperature: 1.350000 Total energy: -1189.950768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.950768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.965348 (E_RNA) where: Base-Base interactions energy: -878.365 where: short stacking energy: -346.340 Base-Backbone interact. energy: 0.162 local terms energy: -333.762853 where: bonds (distance) C4'-P energy: -77.060 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -93.282 Dist. restrs. and SS energy: 22.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1606.980717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.980717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.588387 (E_RNA) where: Base-Base interactions energy: -1157.525 where: short stacking energy: -455.224 Base-Backbone interact. energy: -0.551 local terms energy: -456.513049 where: bonds (distance) C4'-P energy: -76.487 bonds (distance) P-C4' energy: -89.826 flat angles C4'-P-C4' energy: -95.927 flat angles P-C4'-P energy: -65.386 tors. eta vs tors. theta energy: -128.887 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1590.060824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.538591 (E_RNA) where: Base-Base interactions energy: -1139.691 where: short stacking energy: -462.797 Base-Backbone interact. energy: -3.147 local terms energy: -457.699853 where: bonds (distance) C4'-P energy: -86.713 bonds (distance) P-C4' energy: -81.572 flat angles C4'-P-C4' energy: -104.093 flat angles P-C4'-P energy: -67.537 tors. eta vs tors. theta energy: -117.786 Dist. restrs. and SS energy: 10.478 (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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1562.183712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.183712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.336799 (E_RNA) where: Base-Base interactions energy: -1146.607 where: short stacking energy: -464.070 Base-Backbone interact. energy: -2.260 local terms energy: -425.469945 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -76.556 flat angles C4'-P-C4' energy: -101.203 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -130.864 Dist. restrs. and SS energy: 12.153 (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: 343 Temperature: 1.050000 Total energy: -1505.758195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.758195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.487319 (E_RNA) where: Base-Base interactions energy: -1087.478 where: short stacking energy: -435.035 Base-Backbone interact. energy: -3.175 local terms energy: -435.835070 where: bonds (distance) C4'-P energy: -79.203 bonds (distance) P-C4' energy: -83.955 flat angles C4'-P-C4' energy: -97.566 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -117.600 Dist. restrs. and SS energy: 20.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1453.217786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.217786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.515613 (E_RNA) where: Base-Base interactions energy: -1056.978 where: short stacking energy: -428.376 Base-Backbone interact. energy: -4.734 local terms energy: -404.804072 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -71.710 flat angles C4'-P-C4' energy: -93.536 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -110.954 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1449.468915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.468915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.919842 (E_RNA) where: Base-Base interactions energy: -1043.707 where: short stacking energy: -416.330 Base-Backbone interact. energy: -0.421 local terms energy: -414.791954 where: bonds (distance) C4'-P energy: -69.969 bonds (distance) P-C4' energy: -91.392 flat angles C4'-P-C4' energy: -87.617 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -112.100 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1346.125096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.125096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.204888 (E_RNA) where: Base-Base interactions energy: -994.998 where: short stacking energy: -405.721 Base-Backbone interact. energy: 0.127 local terms energy: -379.333773 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -50.265 tors. eta vs tors. theta energy: -110.611 Dist. restrs. and SS energy: 28.080 (S_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: 343 Temperature: 1.250000 Total energy: -1354.185618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.185618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.390955 (E_RNA) where: Base-Base interactions energy: -984.465 where: short stacking energy: -406.136 Base-Backbone interact. energy: 5.693 local terms energy: -390.619736 where: bonds (distance) C4'-P energy: -80.759 bonds (distance) P-C4' energy: -74.159 flat angles C4'-P-C4' energy: -79.425 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -108.283 Dist. restrs. and SS energy: 15.205 (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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1279.886194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.886194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.271200 (E_RNA) where: Base-Base interactions energy: -936.962 where: short stacking energy: -391.901 Base-Backbone interact. energy: 1.071 local terms energy: -359.379581 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -105.962 Dist. restrs. and SS energy: 15.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1224.197969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.197969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.457979 (E_RNA) where: Base-Base interactions energy: -893.275 where: short stacking energy: -355.292 Base-Backbone interact. energy: -2.347 local terms energy: -349.835960 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -80.891 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -91.195 Dist. restrs. and SS energy: 21.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1607.639358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.639358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.014849 (E_RNA) where: Base-Base interactions energy: -1146.966 where: short stacking energy: -463.896 Base-Backbone interact. energy: -1.478 local terms energy: -467.570622 where: bonds (distance) C4'-P energy: -93.893 bonds (distance) P-C4' energy: -82.459 flat angles C4'-P-C4' energy: -100.034 flat angles P-C4'-P energy: -61.453 tors. eta vs tors. theta energy: -129.731 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1589.952083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.670377 (E_RNA) where: Base-Base interactions energy: -1139.937 where: short stacking energy: -439.519 Base-Backbone interact. energy: -3.314 local terms energy: -454.418865 where: bonds (distance) C4'-P energy: -88.228 bonds (distance) P-C4' energy: -79.203 flat angles C4'-P-C4' energy: -93.205 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -123.768 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1537.535913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.535913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.732937 (E_RNA) where: Base-Base interactions energy: -1109.577 where: short stacking energy: -443.281 Base-Backbone interact. energy: 0.816 local terms energy: -438.971864 where: bonds (distance) C4'-P energy: -75.392 bonds (distance) P-C4' energy: -79.262 flat angles C4'-P-C4' energy: -95.175 flat angles P-C4'-P energy: -65.720 tors. eta vs tors. theta energy: -123.422 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1490.872615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.872615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.592591 (E_RNA) where: Base-Base interactions energy: -1099.665 where: short stacking energy: -443.532 Base-Backbone interact. energy: 2.005 local terms energy: -411.932696 where: bonds (distance) C4'-P energy: -72.439 bonds (distance) P-C4' energy: -79.812 flat angles C4'-P-C4' energy: -82.645 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -118.990 Dist. restrs. and SS energy: 18.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1443.500542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.500542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.576983 (E_RNA) where: Base-Base interactions energy: -1057.698 where: short stacking energy: -420.588 Base-Backbone interact. energy: -0.574 local terms energy: -397.305626 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -86.568 flat angles P-C4'-P energy: -60.058 tors. eta vs tors. theta energy: -112.434 Dist. restrs. and SS energy: 12.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1408.717433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.717433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.510206 (E_RNA) where: Base-Base interactions energy: -1013.219 where: short stacking energy: -409.560 Base-Backbone interact. energy: -3.157 local terms energy: -399.133717 where: bonds (distance) C4'-P energy: -79.312 bonds (distance) P-C4' energy: -71.684 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -56.520 tors. eta vs tors. theta energy: -117.403 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1394.444014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.444014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.438129 (E_RNA) where: Base-Base interactions energy: -1013.216 where: short stacking energy: -403.403 Base-Backbone interact. energy: -3.445 local terms energy: -397.777302 where: bonds (distance) C4'-P energy: -72.160 bonds (distance) P-C4' energy: -68.884 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -63.366 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 19.994 (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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1303.828131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.828131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.958691 (E_RNA) where: Base-Base interactions energy: -946.553 where: short stacking energy: -389.989 Base-Backbone interact. energy: -2.674 local terms energy: -389.730770 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -77.037 flat angles C4'-P-C4' energy: -81.029 flat angles P-C4'-P energy: -55.184 tors. eta vs tors. theta energy: -105.667 Dist. restrs. and SS energy: 35.131 (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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1217.607166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.607166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.188564 (E_RNA) where: Base-Base interactions energy: -898.184 where: short stacking energy: -361.115 Base-Backbone interact. energy: -1.119 local terms energy: -339.885184 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -85.622 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -84.774 Dist. restrs. and SS energy: 21.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1196.959398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.959398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.847355 (E_RNA) where: Base-Base interactions energy: -875.693 where: short stacking energy: -350.554 Base-Backbone interact. energy: -2.720 local terms energy: -348.434469 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -100.586 Dist. restrs. and SS energy: 29.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1616.818382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.818382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.155214 (E_RNA) where: Base-Base interactions energy: -1173.532 where: short stacking energy: -469.480 Base-Backbone interact. energy: -3.037 local terms energy: -447.586139 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -73.907 flat angles C4'-P-C4' energy: -106.245 flat angles P-C4'-P energy: -63.073 tors. eta vs tors. theta energy: -127.903 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1572.378283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.378283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.843437 (E_RNA) where: Base-Base interactions energy: -1126.068 where: short stacking energy: -448.127 Base-Backbone interact. energy: -0.931 local terms energy: -450.843738 where: bonds (distance) C4'-P energy: -74.395 bonds (distance) P-C4' energy: -82.443 flat angles C4'-P-C4' energy: -100.104 flat angles P-C4'-P energy: -65.936 tors. eta vs tors. theta energy: -127.966 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1549.493453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.493453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.155259 (E_RNA) where: Base-Base interactions energy: -1118.811 where: short stacking energy: -457.996 Base-Backbone interact. energy: -1.190 local terms energy: -443.154180 where: bonds (distance) C4'-P energy: -79.987 bonds (distance) P-C4' energy: -90.000 flat angles C4'-P-C4' energy: -86.818 flat angles P-C4'-P energy: -59.013 tors. eta vs tors. theta energy: -127.335 Dist. restrs. and SS energy: 13.662 (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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1486.144091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.144091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.854358 (E_RNA) where: Base-Base interactions energy: -1093.136 where: short stacking energy: -442.936 Base-Backbone interact. energy: -0.085 local terms energy: -414.633464 where: bonds (distance) C4'-P energy: -75.777 bonds (distance) P-C4' energy: -78.344 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -61.275 tors. eta vs tors. theta energy: -124.310 Dist. restrs. and SS energy: 21.710 (S_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: 345 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: -1483.217625 (E_RNA) where: Base-Base interactions energy: -1100.694 where: short stacking energy: -446.454 Base-Backbone interact. energy: -0.744 local terms energy: -381.779920 where: bonds (distance) C4'-P energy: -65.397 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -86.898 flat angles P-C4'-P energy: -51.034 tors. eta vs tors. theta energy: -114.834 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1442.411770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.411770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.938135 (E_RNA) where: Base-Base interactions energy: -1040.574 where: short stacking energy: -424.824 Base-Backbone interact. energy: -1.989 local terms energy: -412.375067 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -99.888 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -108.105 Dist. restrs. and SS energy: 12.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1383.557566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.557566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.043748 (E_RNA) where: Base-Base interactions energy: -1018.355 where: short stacking energy: -404.673 Base-Backbone interact. energy: -2.864 local terms energy: -378.824918 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -70.999 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -109.512 Dist. restrs. and SS energy: 16.486 (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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1299.000999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.000999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.348908 (E_RNA) where: Base-Base interactions energy: -956.399 where: short stacking energy: -379.088 Base-Backbone interact. energy: -2.687 local terms energy: -362.263131 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -65.714 flat angles C4'-P-C4' energy: -80.135 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -108.848 Dist. restrs. and SS energy: 22.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1215.396355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.396355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.107884 (E_RNA) where: Base-Base interactions energy: -895.711 where: short stacking energy: -356.373 Base-Backbone interact. energy: -1.179 local terms energy: -344.218452 where: bonds (distance) C4'-P energy: -69.999 bonds (distance) P-C4' energy: -68.562 flat angles C4'-P-C4' energy: -83.178 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: 25.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1186.477902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.477902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.878673 (E_RNA) where: Base-Base interactions energy: -858.573 where: short stacking energy: -342.562 Base-Backbone interact. energy: -1.467 local terms energy: -341.839227 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -66.609 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: 15.401 (S_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: 346 Temperature: 0.900000 Total energy: -1621.542329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.542329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.465883 (E_RNA) where: Base-Base interactions energy: -1171.788 where: short stacking energy: -456.301 Base-Backbone interact. energy: -1.132 local terms energy: -457.545865 where: bonds (distance) C4'-P energy: -92.186 bonds (distance) P-C4' energy: -85.560 flat angles C4'-P-C4' energy: -92.863 flat angles P-C4'-P energy: -64.755 tors. eta vs tors. theta energy: -122.181 Dist. restrs. and SS energy: 8.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1575.414793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.414793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.862256 (E_RNA) where: Base-Base interactions energy: -1126.557 where: short stacking energy: -446.850 Base-Backbone interact. energy: -0.831 local terms energy: -454.474888 where: bonds (distance) C4'-P energy: -82.665 bonds (distance) P-C4' energy: -82.976 flat angles C4'-P-C4' energy: -98.774 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -124.378 Dist. restrs. and SS energy: 6.447 (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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1545.208931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.208931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.482230 (E_RNA) where: Base-Base interactions energy: -1103.628 where: short stacking energy: -439.620 Base-Backbone interact. energy: -0.393 local terms energy: -453.461349 where: bonds (distance) C4'-P energy: -75.763 bonds (distance) P-C4' energy: -88.677 flat angles C4'-P-C4' energy: -97.611 flat angles P-C4'-P energy: -63.300 tors. eta vs tors. theta energy: -128.110 Dist. restrs. and SS energy: 12.273 (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: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1489.083648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.083648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.494849 (E_RNA) where: Base-Base interactions energy: -1080.150 where: short stacking energy: -424.736 Base-Backbone interact. energy: 2.264 local terms energy: -428.608607 where: bonds (distance) C4'-P energy: -81.699 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -95.297 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -124.404 Dist. restrs. and SS energy: 17.411 (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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1486.306318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.306318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.187380 (E_RNA) where: Base-Base interactions energy: -1091.481 where: short stacking energy: -422.008 Base-Backbone interact. energy: -1.049 local terms energy: -405.657182 where: bonds (distance) C4'-P energy: -73.201 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -90.579 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -119.541 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1448.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.202006 (E_RNA) where: Base-Base interactions energy: -1053.208 where: short stacking energy: -414.863 Base-Backbone interact. energy: -1.129 local terms energy: -407.865382 where: bonds (distance) C4'-P energy: -71.142 bonds (distance) P-C4' energy: -78.886 flat angles C4'-P-C4' energy: -88.504 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -111.509 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1393.384484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.384484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.799553 (E_RNA) where: Base-Base interactions energy: -1007.429 where: short stacking energy: -403.499 Base-Backbone interact. energy: 2.325 local terms energy: -403.695688 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -82.587 flat angles P-C4'-P energy: -65.656 tors. eta vs tors. theta energy: -111.087 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1297.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.182886 (E_RNA) where: Base-Base interactions energy: -955.500 where: short stacking energy: -362.217 Base-Backbone interact. energy: -1.599 local terms energy: -372.083944 where: bonds (distance) C4'-P energy: -69.987 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -78.616 flat angles P-C4'-P energy: -54.744 tors. eta vs tors. theta energy: -100.779 Dist. restrs. and SS energy: 31.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1210.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.026869 (E_RNA) where: Base-Base interactions energy: -882.146 where: short stacking energy: -359.424 Base-Backbone interact. energy: -2.750 local terms energy: -347.131035 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -74.580 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -90.091 Dist. restrs. and SS energy: 21.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1208.285709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.285709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.300214 (E_RNA) where: Base-Base interactions energy: -865.996 where: short stacking energy: -345.628 Base-Backbone interact. energy: -1.268 local terms energy: -363.036098 where: bonds (distance) C4'-P energy: -67.125 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -61.014 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: 22.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1611.024720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.024720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.794680 (E_RNA) where: Base-Base interactions energy: -1152.793 where: short stacking energy: -474.898 Base-Backbone interact. energy: -1.518 local terms energy: -464.484297 where: bonds (distance) C4'-P energy: -88.852 bonds (distance) P-C4' energy: -89.431 flat angles C4'-P-C4' energy: -97.836 flat angles P-C4'-P energy: -61.139 tors. eta vs tors. theta energy: -127.226 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1578.535178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.535178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.728610 (E_RNA) where: Base-Base interactions energy: -1131.698 where: short stacking energy: -454.670 Base-Backbone interact. energy: -1.383 local terms energy: -450.647933 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -88.807 flat angles C4'-P-C4' energy: -101.598 flat angles P-C4'-P energy: -63.749 tors. eta vs tors. theta energy: -121.138 Dist. restrs. and SS energy: 5.193 (S_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: 347 Temperature: 1.000000 Total energy: -1515.258158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.258158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.732891 (E_RNA) where: Base-Base interactions energy: -1095.736 where: short stacking energy: -435.284 Base-Backbone interact. energy: -1.931 local terms energy: -434.066030 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -79.951 flat angles C4'-P-C4' energy: -95.123 flat angles P-C4'-P energy: -66.300 tors. eta vs tors. theta energy: -117.132 Dist. restrs. and SS energy: 16.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1508.813533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.813533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.619512 (E_RNA) where: Base-Base interactions energy: -1099.018 where: short stacking energy: -416.138 Base-Backbone interact. energy: 1.458 local terms energy: -419.059254 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -71.371 flat angles C4'-P-C4' energy: -90.839 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -116.976 Dist. restrs. and SS energy: 7.806 (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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1468.887241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.887241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.998622 (E_RNA) where: Base-Base interactions energy: -1072.419 where: short stacking energy: -415.011 Base-Backbone interact. energy: 1.149 local terms energy: -412.728429 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -77.006 flat angles C4'-P-C4' energy: -84.472 flat angles P-C4'-P energy: -58.763 tors. eta vs tors. theta energy: -118.100 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1457.199136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.199136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.437712 (E_RNA) where: Base-Base interactions energy: -1046.821 where: short stacking energy: -422.402 Base-Backbone interact. energy: -3.526 local terms energy: -415.091248 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -76.350 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -121.689 Dist. restrs. and SS energy: 8.239 (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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1377.806015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.806015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.783565 (E_RNA) where: Base-Base interactions energy: -1010.836 where: short stacking energy: -405.256 Base-Backbone interact. energy: -3.156 local terms energy: -385.791479 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -74.141 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: 21.978 (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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1276.812568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.812568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.781103 (E_RNA) where: Base-Base interactions energy: -952.422 where: short stacking energy: -376.532 Base-Backbone interact. energy: 14.043 local terms energy: -365.402077 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -87.712 flat angles P-C4'-P energy: -51.976 tors. eta vs tors. theta energy: -95.733 Dist. restrs. and SS energy: 26.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1244.607886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.607886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.668030 (E_RNA) where: Base-Base interactions energy: -916.485 where: short stacking energy: -363.910 Base-Backbone interact. energy: -2.323 local terms energy: -345.860069 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -86.221 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: 20.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1193.937184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.937184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.666921 (E_RNA) where: Base-Base interactions energy: -891.565 where: short stacking energy: -362.884 Base-Backbone interact. energy: -0.606 local terms energy: -323.496196 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -83.279 Dist. restrs. and SS energy: 21.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1605.156855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.156855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.443852 (E_RNA) where: Base-Base interactions energy: -1167.549 where: short stacking energy: -474.083 Base-Backbone interact. energy: -2.142 local terms energy: -446.753450 where: bonds (distance) C4'-P energy: -74.846 bonds (distance) P-C4' energy: -93.869 flat angles C4'-P-C4' energy: -99.381 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -118.566 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1550.334393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.730150 (E_RNA) where: Base-Base interactions energy: -1120.237 where: short stacking energy: -457.881 Base-Backbone interact. energy: -0.907 local terms energy: -438.586899 where: bonds (distance) C4'-P energy: -82.453 bonds (distance) P-C4' energy: -78.013 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -122.845 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1529.688341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.688341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.642084 (E_RNA) where: Base-Base interactions energy: -1086.400 where: short stacking energy: -448.550 Base-Backbone interact. energy: 0.071 local terms energy: -455.313526 where: bonds (distance) C4'-P energy: -84.261 bonds (distance) P-C4' energy: -85.007 flat angles C4'-P-C4' energy: -89.743 flat angles P-C4'-P energy: -70.890 tors. eta vs tors. theta energy: -125.413 Dist. restrs. and SS energy: 11.954 (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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1505.106792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.106792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.627761 (E_RNA) where: Base-Base interactions energy: -1076.326 where: short stacking energy: -417.857 Base-Backbone interact. energy: -2.407 local terms energy: -438.894912 where: bonds (distance) C4'-P energy: -83.057 bonds (distance) P-C4' energy: -84.212 flat angles C4'-P-C4' energy: -99.089 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -118.973 Dist. restrs. and SS energy: 12.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1463.467956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.467956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.537711 (E_RNA) where: Base-Base interactions energy: -1089.226 where: short stacking energy: -437.038 Base-Backbone interact. energy: -0.432 local terms energy: -389.878783 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -73.475 flat angles C4'-P-C4' energy: -76.913 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -120.421 Dist. restrs. and SS energy: 16.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1403.072475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.072475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.110699 (E_RNA) where: Base-Base interactions energy: -1028.041 where: short stacking energy: -391.452 Base-Backbone interact. energy: -2.827 local terms energy: -383.242795 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -83.793 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -104.571 Dist. restrs. and SS energy: 11.038 (S_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: 348 Temperature: 1.200000 Total energy: -1414.394509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.394509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.630773 (E_RNA) where: Base-Base interactions energy: -1021.709 where: short stacking energy: -418.203 Base-Backbone interact. energy: -1.375 local terms energy: -401.546113 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -77.880 flat angles C4'-P-C4' energy: -84.068 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -121.172 Dist. restrs. and SS energy: 10.236 (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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1285.994161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.994161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.758521 (E_RNA) where: Base-Base interactions energy: -947.018 where: short stacking energy: -380.474 Base-Backbone interact. energy: 3.874 local terms energy: -369.614448 where: bonds (distance) C4'-P energy: -64.069 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -87.020 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -98.029 Dist. restrs. and SS energy: 26.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1219.383030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.383030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.982397 (E_RNA) where: Base-Base interactions energy: -887.214 where: short stacking energy: -346.287 Base-Backbone interact. energy: -2.223 local terms energy: -347.545635 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -80.802 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: 17.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1204.009795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.009795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.330401 (E_RNA) where: Base-Base interactions energy: -875.777 where: short stacking energy: -355.133 Base-Backbone interact. energy: -1.100 local terms energy: -345.453301 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -83.335 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -94.598 Dist. restrs. and SS energy: 18.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1605.844067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.844067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.875734 (E_RNA) where: Base-Base interactions energy: -1166.069 where: short stacking energy: -464.885 Base-Backbone interact. energy: -3.559 local terms energy: -445.248277 where: bonds (distance) C4'-P energy: -78.981 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -100.037 flat angles P-C4'-P energy: -70.648 tors. eta vs tors. theta energy: -124.219 Dist. restrs. and SS energy: 9.032 (S_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: 349 Temperature: 0.950000 Total energy: -1572.307630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.307630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.742179 (E_RNA) where: Base-Base interactions energy: -1117.894 where: short stacking energy: -459.525 Base-Backbone interact. energy: 1.060 local terms energy: -469.908160 where: bonds (distance) C4'-P energy: -82.395 bonds (distance) P-C4' energy: -96.132 flat angles C4'-P-C4' energy: -92.483 flat angles P-C4'-P energy: -67.435 tors. eta vs tors. theta energy: -131.464 Dist. restrs. and SS energy: 14.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1547.203476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.203476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.362210 (E_RNA) where: Base-Base interactions energy: -1095.735 where: short stacking energy: -454.833 Base-Backbone interact. energy: -1.771 local terms energy: -463.856421 where: bonds (distance) C4'-P energy: -77.809 bonds (distance) P-C4' energy: -86.714 flat angles C4'-P-C4' energy: -104.774 flat angles P-C4'-P energy: -66.388 tors. eta vs tors. theta energy: -128.171 Dist. restrs. and SS energy: 14.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1513.060653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.060653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.188628 (E_RNA) where: Base-Base interactions energy: -1089.696 where: short stacking energy: -434.402 Base-Backbone interact. energy: -2.012 local terms energy: -446.481035 where: bonds (distance) C4'-P energy: -70.163 bonds (distance) P-C4' energy: -88.509 flat angles C4'-P-C4' energy: -99.404 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -122.564 Dist. restrs. and SS energy: 25.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1489.917301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.742114 (E_RNA) where: Base-Base interactions energy: -1078.947 where: short stacking energy: -434.732 Base-Backbone interact. energy: 0.782 local terms energy: -425.576775 where: bonds (distance) C4'-P energy: -75.360 bonds (distance) P-C4' energy: -75.595 flat angles C4'-P-C4' energy: -89.072 flat angles P-C4'-P energy: -63.341 tors. eta vs tors. theta energy: -122.208 Dist. restrs. and SS energy: 13.825 (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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1419.627999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.627999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.413892 (E_RNA) where: Base-Base interactions energy: -1041.257 where: short stacking energy: -407.622 Base-Backbone interact. energy: -2.382 local terms energy: -384.775196 where: bonds (distance) C4'-P energy: -65.085 bonds (distance) P-C4' energy: -76.870 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -117.585 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1342.397613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.397613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.167603 (E_RNA) where: Base-Base interactions energy: -970.848 where: short stacking energy: -396.339 Base-Backbone interact. energy: -0.393 local terms energy: -386.926833 where: bonds (distance) C4'-P energy: -68.788 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -87.834 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -115.247 Dist. restrs. and SS energy: 15.770 (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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1290.273567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.273567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.937506 (E_RNA) where: Base-Base interactions energy: -945.230 where: short stacking energy: -386.283 Base-Backbone interact. energy: -1.214 local terms energy: -362.493081 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -77.507 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -102.507 Dist. restrs. and SS energy: 18.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1224.306964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.306964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.844957 (E_RNA) where: Base-Base interactions energy: -880.762 where: short stacking energy: -350.195 Base-Backbone interact. energy: -3.246 local terms energy: -362.836643 where: bonds (distance) C4'-P energy: -66.413 bonds (distance) P-C4' energy: -80.746 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 22.538 (S_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: 349 Temperature: 1.350000 Total energy: -1221.402118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.402118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.504131 (E_RNA) where: Base-Base interactions energy: -897.908 where: short stacking energy: -370.668 Base-Backbone interact. energy: 0.375 local terms energy: -343.971430 where: bonds (distance) C4'-P energy: -67.114 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -99.970 Dist. restrs. and SS energy: 20.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1608.740854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.740854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.785712 (E_RNA) where: Base-Base interactions energy: -1159.563 where: short stacking energy: -476.744 Base-Backbone interact. energy: -1.312 local terms energy: -458.910507 where: bonds (distance) C4'-P energy: -77.714 bonds (distance) P-C4' energy: -86.542 flat angles C4'-P-C4' energy: -95.015 flat angles P-C4'-P energy: -71.045 tors. eta vs tors. theta energy: -128.594 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1586.828735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.828735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.308125 (E_RNA) where: Base-Base interactions energy: -1130.450 where: short stacking energy: -473.833 Base-Backbone interact. energy: -1.858 local terms energy: -472.000522 where: bonds (distance) C4'-P energy: -87.639 bonds (distance) P-C4' energy: -84.538 flat angles C4'-P-C4' energy: -99.427 flat angles P-C4'-P energy: -65.172 tors. eta vs tors. theta energy: -135.225 Dist. restrs. and SS energy: 17.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1538.281499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.281499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.579127 (E_RNA) where: Base-Base interactions energy: -1106.192 where: short stacking energy: -438.893 Base-Backbone interact. energy: -0.557 local terms energy: -444.829918 where: bonds (distance) C4'-P energy: -84.072 bonds (distance) P-C4' energy: -84.765 flat angles C4'-P-C4' energy: -99.619 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -120.303 Dist. restrs. and SS energy: 13.298 (S_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: 350 Temperature: 1.050000 Total energy: -1508.370508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.370508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.647590 (E_RNA) where: Base-Base interactions energy: -1118.390 where: short stacking energy: -451.601 Base-Backbone interact. energy: 5.151 local terms energy: -419.409464 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -92.923 flat angles P-C4'-P energy: -62.670 tors. eta vs tors. theta energy: -123.578 Dist. restrs. and SS energy: 24.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1489.182610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.182610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.421462 (E_RNA) where: Base-Base interactions energy: -1077.601 where: short stacking energy: -434.372 Base-Backbone interact. energy: 0.094 local terms energy: -423.914816 where: bonds (distance) C4'-P energy: -84.478 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -87.303 flat angles P-C4'-P energy: -57.988 tors. eta vs tors. theta energy: -131.842 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1435.112049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.112049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.403411 (E_RNA) where: Base-Base interactions energy: -1034.297 where: short stacking energy: -399.556 Base-Backbone interact. energy: -3.443 local terms energy: -409.663473 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -82.435 flat angles C4'-P-C4' energy: -91.581 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -111.394 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1341.868134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.868134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.055430 (E_RNA) where: Base-Base interactions energy: -960.788 where: short stacking energy: -389.603 Base-Backbone interact. energy: -0.106 local terms energy: -395.160955 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -88.198 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -112.983 Dist. restrs. and SS energy: 14.187 (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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1313.767393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.767393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.753337 (E_RNA) where: Base-Base interactions energy: -950.207 where: short stacking energy: -391.238 Base-Backbone interact. energy: -2.162 local terms energy: -380.383761 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -84.571 flat angles P-C4'-P energy: -58.238 tors. eta vs tors. theta energy: -102.113 Dist. restrs. and SS energy: 18.986 (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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1265.262434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.262434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.540669 (E_RNA) where: Base-Base interactions energy: -925.435 where: short stacking energy: -377.034 Base-Backbone interact. energy: 1.332 local terms energy: -365.438192 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -81.673 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -95.031 Dist. restrs. and SS energy: 24.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1199.323090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.323090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.633908 (E_RNA) where: Base-Base interactions energy: -850.991 where: short stacking energy: -333.407 Base-Backbone interact. energy: -2.128 local terms energy: -361.515272 where: bonds (distance) C4'-P energy: -76.836 bonds (distance) P-C4' energy: -85.246 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 15.311 (S_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: 351 Temperature: 0.900000 Total energy: -1612.035877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.035877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.494882 (E_RNA) where: Base-Base interactions energy: -1157.458 where: short stacking energy: -467.606 Base-Backbone interact. energy: -0.050 local terms energy: -468.986661 where: bonds (distance) C4'-P energy: -87.188 bonds (distance) P-C4' energy: -87.973 flat angles C4'-P-C4' energy: -96.685 flat angles P-C4'-P energy: -64.655 tors. eta vs tors. theta energy: -132.486 Dist. restrs. and SS energy: 14.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1564.243709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.243709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.334486 (E_RNA) where: Base-Base interactions energy: -1108.264 where: short stacking energy: -461.529 Base-Backbone interact. energy: -1.885 local terms energy: -467.184716 where: bonds (distance) C4'-P energy: -74.535 bonds (distance) P-C4' energy: -97.027 flat angles C4'-P-C4' energy: -96.338 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -139.128 Dist. restrs. and SS energy: 13.091 (S_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: 351 Temperature: 1.000000 Total energy: -1533.279914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.279914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.884287 (E_RNA) where: Base-Base interactions energy: -1102.682 where: short stacking energy: -451.489 Base-Backbone interact. energy: -1.250 local terms energy: -441.952630 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -79.434 flat angles C4'-P-C4' energy: -95.916 flat angles P-C4'-P energy: -63.850 tors. eta vs tors. theta energy: -124.245 Dist. restrs. and SS energy: 12.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1496.792662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.792662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.537045 (E_RNA) where: Base-Base interactions energy: -1092.385 where: short stacking energy: -438.767 Base-Backbone interact. energy: -3.961 local terms energy: -424.191034 where: bonds (distance) C4'-P energy: -73.229 bonds (distance) P-C4' energy: -80.918 flat angles C4'-P-C4' energy: -87.730 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -122.687 Dist. restrs. and SS energy: 23.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1481.670443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.670443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.389612 (E_RNA) where: Base-Base interactions energy: -1072.014 where: short stacking energy: -432.359 Base-Backbone interact. energy: -1.389 local terms energy: -419.986535 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -88.685 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -132.278 Dist. restrs. and SS energy: 11.719 (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: 351 Temperature: 1.150000 Total energy: -1447.624547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.624547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.018555 (E_RNA) where: Base-Base interactions energy: -1046.706 where: short stacking energy: -432.174 Base-Backbone interact. energy: 0.722 local terms energy: -411.034431 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -89.796 flat angles P-C4'-P energy: -60.022 tors. eta vs tors. theta energy: -114.936 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1388.600673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.600673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.224000 (E_RNA) where: Base-Base interactions energy: -1017.659 where: short stacking energy: -425.708 Base-Backbone interact. energy: -3.808 local terms energy: -389.757311 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -118.804 Dist. restrs. and SS energy: 22.623 (S_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: 351 Temperature: 1.250000 Total energy: -1317.722800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.722800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.837403 (E_RNA) where: Base-Base interactions energy: -966.000 where: short stacking energy: -390.577 Base-Backbone interact. energy: 8.552 local terms energy: -374.389337 where: bonds (distance) C4'-P energy: -62.570 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -83.541 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -104.701 Dist. restrs. and SS energy: 14.115 (S_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: 351 Temperature: 1.300000 Total energy: -1271.913592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.913592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.452176 (E_RNA) where: Base-Base interactions energy: -940.433 where: short stacking energy: -392.272 Base-Backbone interact. energy: 2.126 local terms energy: -364.145021 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -101.303 Dist. restrs. and SS energy: 30.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1186.096063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.096063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.797850 (E_RNA) where: Base-Base interactions energy: -878.756 where: short stacking energy: -344.471 Base-Backbone interact. energy: -0.490 local terms energy: -325.551691 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -95.586 Dist. restrs. and SS energy: 18.702 (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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1586.923064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.923064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.855407 (E_RNA) where: Base-Base interactions energy: -1131.483 where: short stacking energy: -470.723 Base-Backbone interact. energy: -1.316 local terms energy: -469.056319 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -92.015 flat angles C4'-P-C4' energy: -100.659 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -134.150 Dist. restrs. and SS energy: 14.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1588.001832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.001832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.802079 (E_RNA) where: Base-Base interactions energy: -1149.585 where: short stacking energy: -455.473 Base-Backbone interact. energy: -0.859 local terms energy: -450.357234 where: bonds (distance) C4'-P energy: -83.912 bonds (distance) P-C4' energy: -80.819 flat angles C4'-P-C4' energy: -96.737 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -125.044 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1533.094608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.094608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.414036 (E_RNA) where: Base-Base interactions energy: -1097.499 where: short stacking energy: -445.416 Base-Backbone interact. energy: -0.807 local terms energy: -446.107399 where: bonds (distance) C4'-P energy: -85.598 bonds (distance) P-C4' energy: -74.773 flat angles C4'-P-C4' energy: -93.303 flat angles P-C4'-P energy: -63.868 tors. eta vs tors. theta energy: -128.565 Dist. restrs. and SS energy: 11.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1513.823465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.823465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.652295 (E_RNA) where: Base-Base interactions energy: -1103.813 where: short stacking energy: -430.332 Base-Backbone interact. energy: -1.409 local terms energy: -435.430430 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -91.260 flat angles P-C4'-P energy: -73.862 tors. eta vs tors. theta energy: -124.140 Dist. restrs. and SS energy: 26.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1459.686279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.686279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.344748 (E_RNA) where: Base-Base interactions energy: -1061.444 where: short stacking energy: -414.460 Base-Backbone interact. energy: 2.494 local terms energy: -415.395302 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -79.906 flat angles C4'-P-C4' energy: -88.979 flat angles P-C4'-P energy: -65.591 tors. eta vs tors. theta energy: -120.163 Dist. restrs. and SS energy: 14.658 (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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1444.349352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.349352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.994822 (E_RNA) where: Base-Base interactions energy: -1021.737 where: short stacking energy: -414.398 Base-Backbone interact. energy: -1.480 local terms energy: -432.776970 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -79.515 flat angles C4'-P-C4' energy: -86.850 flat angles P-C4'-P energy: -71.076 tors. eta vs tors. theta energy: -120.418 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1366.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.690095 (E_RNA) where: Base-Base interactions energy: -1012.040 where: short stacking energy: -401.835 Base-Backbone interact. energy: 4.387 local terms energy: -377.037732 where: bonds (distance) C4'-P energy: -68.464 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -81.925 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -115.708 Dist. restrs. and SS energy: 18.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1335.313579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.313579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.283509 (E_RNA) where: Base-Base interactions energy: -960.562 where: short stacking energy: -381.090 Base-Backbone interact. energy: 1.153 local terms energy: -397.873916 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -83.495 flat angles P-C4'-P energy: -66.319 tors. eta vs tors. theta energy: -111.682 Dist. restrs. and SS energy: 21.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1264.448525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.448525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.870422 (E_RNA) where: Base-Base interactions energy: -918.773 where: short stacking energy: -376.821 Base-Backbone interact. energy: -2.232 local terms energy: -361.864859 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -86.459 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -100.558 Dist. restrs. and SS energy: 18.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1175.633885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.633885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.022753 (E_RNA) where: Base-Base interactions energy: -864.228 where: short stacking energy: -332.623 Base-Backbone interact. energy: -0.842 local terms energy: -327.952737 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -69.887 flat angles C4'-P-C4' energy: -79.120 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -81.683 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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1587.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.570047 (E_RNA) where: Base-Base interactions energy: -1151.136 where: short stacking energy: -451.388 Base-Backbone interact. energy: -2.676 local terms energy: -445.758084 where: bonds (distance) C4'-P energy: -81.030 bonds (distance) P-C4' energy: -83.941 flat angles C4'-P-C4' energy: -96.775 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -128.450 Dist. restrs. and SS energy: 12.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1555.051516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.733614 (E_RNA) where: Base-Base interactions energy: -1113.734 where: short stacking energy: -470.149 Base-Backbone interact. energy: -0.915 local terms energy: -454.084657 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -82.781 flat angles C4'-P-C4' energy: -91.925 flat angles P-C4'-P energy: -75.211 tors. eta vs tors. theta energy: -133.591 Dist. restrs. and SS energy: 13.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1548.694192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.694192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.819160 (E_RNA) where: Base-Base interactions energy: -1120.509 where: short stacking energy: -448.323 Base-Backbone interact. energy: -0.511 local terms energy: -438.798828 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -88.881 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -63.898 tors. eta vs tors. theta energy: -125.993 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. 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: -1505.165031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.165031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.431464 (E_RNA) where: Base-Base interactions energy: -1085.282 where: short stacking energy: -447.297 Base-Backbone interact. energy: -1.003 local terms energy: -443.145795 where: bonds (distance) C4'-P energy: -81.960 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -97.998 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -134.697 Dist. restrs. and SS energy: 24.266 (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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1464.384553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.384553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.011026 (E_RNA) where: Base-Base interactions energy: -1064.166 where: short stacking energy: -447.200 Base-Backbone interact. energy: -2.210 local terms energy: -417.635164 where: bonds (distance) C4'-P energy: -69.833 bonds (distance) P-C4' energy: -74.939 flat angles C4'-P-C4' energy: -79.621 flat angles P-C4'-P energy: -68.242 tors. eta vs tors. theta energy: -125.000 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1438.775559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.775559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.831359 (E_RNA) where: Base-Base interactions energy: -1062.558 where: short stacking energy: -433.572 Base-Backbone interact. energy: -2.509 local terms energy: -382.765077 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -83.362 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -118.979 Dist. restrs. and SS energy: 9.056 (S_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: 353 Temperature: 1.200000 Total energy: -1383.617361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.617361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.673616 (E_RNA) where: Base-Base interactions energy: -990.437 where: short stacking energy: -390.653 Base-Backbone interact. energy: -2.309 local terms energy: -411.927972 where: bonds (distance) C4'-P energy: -76.413 bonds (distance) P-C4' energy: -84.407 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -112.625 Dist. restrs. and SS energy: 21.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1319.105156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.105156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.541019 (E_RNA) where: Base-Base interactions energy: -953.327 where: short stacking energy: -379.474 Base-Backbone interact. energy: -0.763 local terms energy: -378.451172 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -78.719 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -109.111 Dist. restrs. and SS energy: 13.436 (S_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: -1280.853196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.853196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.108963 (E_RNA) where: Base-Base interactions energy: -939.018 where: short stacking energy: -393.755 Base-Backbone interact. energy: -2.581 local terms energy: -361.509573 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -75.415 flat angles C4'-P-C4' energy: -83.167 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -107.845 Dist. restrs. and SS energy: 22.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1200.299477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.299477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.839904 (E_RNA) where: Base-Base interactions energy: -898.701 where: short stacking energy: -362.685 Base-Backbone interact. energy: -1.099 local terms energy: -319.040326 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -93.518 Dist. restrs. and SS energy: 18.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1607.297823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.297823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.517603 (E_RNA) where: Base-Base interactions energy: -1155.177 where: short stacking energy: -475.353 Base-Backbone interact. energy: -1.965 local terms energy: -462.375785 where: bonds (distance) C4'-P energy: -79.054 bonds (distance) P-C4' energy: -95.379 flat angles C4'-P-C4' energy: -93.766 flat angles P-C4'-P energy: -66.772 tors. eta vs tors. theta energy: -127.404 Dist. restrs. and SS energy: 12.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1552.807872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.807872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.991140 (E_RNA) where: Base-Base interactions energy: -1105.252 where: short stacking energy: -448.664 Base-Backbone interact. energy: -3.719 local terms energy: -457.019964 where: bonds (distance) C4'-P energy: -80.079 bonds (distance) P-C4' energy: -83.719 flat angles C4'-P-C4' energy: -97.729 flat angles P-C4'-P energy: -71.189 tors. eta vs tors. theta energy: -124.303 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1549.163414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.163414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.880605 (E_RNA) where: Base-Base interactions energy: -1110.454 where: short stacking energy: -465.264 Base-Backbone interact. energy: 2.417 local terms energy: -455.844282 where: bonds (distance) C4'-P energy: -75.281 bonds (distance) P-C4' energy: -81.493 flat angles C4'-P-C4' energy: -95.581 flat angles P-C4'-P energy: -68.858 tors. eta vs tors. theta energy: -134.632 Dist. restrs. and SS energy: 14.717 (S_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: 354 Temperature: 1.050000 Total energy: -1521.929762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.929762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.630929 (E_RNA) where: Base-Base interactions energy: -1084.476 where: short stacking energy: -452.393 Base-Backbone interact. energy: -1.375 local terms energy: -447.780069 where: bonds (distance) C4'-P energy: -88.741 bonds (distance) P-C4' energy: -74.158 flat angles C4'-P-C4' energy: -97.256 flat angles P-C4'-P energy: -56.644 tors. eta vs tors. theta energy: -130.981 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1472.540207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.540207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.379474 (E_RNA) where: Base-Base interactions energy: -1069.846 where: short stacking energy: -430.535 Base-Backbone interact. energy: -2.749 local terms energy: -407.784483 where: bonds (distance) C4'-P energy: -71.516 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -87.196 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -124.419 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1471.562811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.562811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.631915 (E_RNA) where: Base-Base interactions energy: -1071.024 where: short stacking energy: -433.650 Base-Backbone interact. energy: -0.428 local terms energy: -420.179939 where: bonds (distance) C4'-P energy: -75.380 bonds (distance) P-C4' energy: -79.757 flat angles C4'-P-C4' energy: -84.974 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -125.151 Dist. restrs. and SS energy: 20.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1395.786198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.786198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.964689 (E_RNA) where: Base-Base interactions energy: -1013.690 where: short stacking energy: -401.467 Base-Backbone interact. energy: -1.340 local terms energy: -400.934482 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -74.265 flat angles C4'-P-C4' energy: -84.735 flat angles P-C4'-P energy: -67.862 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: 20.178 (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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1345.916042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.916042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.041111 (E_RNA) where: Base-Base interactions energy: -978.334 where: short stacking energy: -393.233 Base-Backbone interact. energy: -1.557 local terms energy: -387.150358 where: bonds (distance) C4'-P energy: -76.000 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -90.441 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -104.588 Dist. restrs. and SS energy: 21.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1288.686929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.686929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.894172 (E_RNA) where: Base-Base interactions energy: -920.192 where: short stacking energy: -360.482 Base-Backbone interact. energy: -3.177 local terms energy: -385.524445 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -75.988 flat angles C4'-P-C4' energy: -83.279 flat angles P-C4'-P energy: -60.503 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: 20.207 (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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1166.846861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.846861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.808518 (E_RNA) where: Base-Base interactions energy: -875.646 where: short stacking energy: -330.857 Base-Backbone interact. energy: -2.939 local terms energy: -309.223839 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: 20.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1605.420695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.420695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.763065 (E_RNA) where: Base-Base interactions energy: -1126.912 where: short stacking energy: -451.701 Base-Backbone interact. energy: -0.008 local terms energy: -487.843515 where: bonds (distance) C4'-P energy: -80.096 bonds (distance) P-C4' energy: -89.018 flat angles C4'-P-C4' energy: -106.769 flat angles P-C4'-P energy: -80.732 tors. eta vs tors. theta energy: -131.228 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1569.847623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.847623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.887369 (E_RNA) where: Base-Base interactions energy: -1134.607 where: short stacking energy: -462.295 Base-Backbone interact. energy: -2.042 local terms energy: -446.238218 where: bonds (distance) C4'-P energy: -86.098 bonds (distance) P-C4' energy: -82.847 flat angles C4'-P-C4' energy: -94.942 flat angles P-C4'-P energy: -51.904 tors. eta vs tors. theta energy: -130.448 Dist. restrs. and SS energy: 13.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1511.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.144758 (E_RNA) where: Base-Base interactions energy: -1094.736 where: short stacking energy: -427.290 Base-Backbone interact. energy: -0.224 local terms energy: -429.185055 where: bonds (distance) C4'-P energy: -83.694 bonds (distance) P-C4' energy: -78.408 flat angles C4'-P-C4' energy: -89.726 flat angles P-C4'-P energy: -63.513 tors. eta vs tors. theta energy: -113.843 Dist. restrs. and SS energy: 12.545 (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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1504.739239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.739239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.734008 (E_RNA) where: Base-Base interactions energy: -1085.577 where: short stacking energy: -447.120 Base-Backbone interact. energy: -2.185 local terms energy: -427.971891 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -65.362 flat angles C4'-P-C4' energy: -95.333 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -133.217 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1487.258526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.149258 (E_RNA) where: Base-Base interactions energy: -1082.159 where: short stacking energy: -437.582 Base-Backbone interact. energy: 2.609 local terms energy: -419.599232 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -97.482 flat angles P-C4'-P energy: -61.340 tors. eta vs tors. theta energy: -117.328 Dist. restrs. and SS energy: 11.891 (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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1434.450409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.450409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.339083 (E_RNA) where: Base-Base interactions energy: -1041.862 where: short stacking energy: -410.502 Base-Backbone interact. energy: -1.397 local terms energy: -410.079381 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -88.942 flat angles C4'-P-C4' energy: -89.849 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -101.619 Dist. restrs. and SS energy: 18.889 (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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1367.841400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.841400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.732553 (E_RNA) where: Base-Base interactions energy: -984.774 where: short stacking energy: -377.877 Base-Backbone interact. energy: 0.426 local terms energy: -411.384653 where: bonds (distance) C4'-P energy: -85.692 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -87.580 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -101.431 Dist. restrs. and SS energy: 27.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1301.194805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.194805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.448619 (E_RNA) where: Base-Base interactions energy: -975.609 where: short stacking energy: -377.803 Base-Backbone interact. energy: 0.841 local terms energy: -337.681343 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -79.216 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -105.055 Dist. restrs. and SS energy: 11.254 (S_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: -1251.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.094086 (E_RNA) where: Base-Base interactions energy: -920.180 where: short stacking energy: -353.626 Base-Backbone interact. energy: -3.093 local terms energy: -350.821298 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -87.210 Dist. restrs. and SS energy: 22.976 (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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1214.445967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.445967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.425758 (E_RNA) where: Base-Base interactions energy: -884.899 where: short stacking energy: -357.079 Base-Backbone interact. energy: -1.447 local terms energy: -341.080124 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -78.023 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -97.219 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: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1603.913216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.913216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.764705 (E_RNA) where: Base-Base interactions energy: -1142.209 where: short stacking energy: -467.603 Base-Backbone interact. energy: -0.592 local terms energy: -466.963754 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -91.835 flat angles C4'-P-C4' energy: -95.360 flat angles P-C4'-P energy: -65.664 tors. eta vs tors. theta energy: -133.237 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1583.099931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.099931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.802503 (E_RNA) where: Base-Base interactions energy: -1148.441 where: short stacking energy: -478.544 Base-Backbone interact. energy: -4.067 local terms energy: -446.294966 where: bonds (distance) C4'-P energy: -76.638 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -103.160 flat angles P-C4'-P energy: -62.206 tors. eta vs tors. theta energy: -128.630 Dist. restrs. and SS energy: 15.703 (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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1563.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.089042 (E_RNA) where: Base-Base interactions energy: -1140.473 where: short stacking energy: -449.610 Base-Backbone interact. energy: -0.334 local terms energy: -436.282238 where: bonds (distance) C4'-P energy: -77.950 bonds (distance) P-C4' energy: -83.025 flat angles C4'-P-C4' energy: -93.483 flat angles P-C4'-P energy: -60.372 tors. eta vs tors. theta energy: -121.453 Dist. restrs. and SS energy: 14.056 (S_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: 356 Temperature: 1.050000 Total energy: -1533.139781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.139781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.312560 (E_RNA) where: Base-Base interactions energy: -1100.320 where: short stacking energy: -441.393 Base-Backbone interact. energy: -1.453 local terms energy: -440.539960 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -99.485 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -128.816 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1475.069969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.069969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.790706 (E_RNA) where: Base-Base interactions energy: -1072.147 where: short stacking energy: -426.722 Base-Backbone interact. energy: -2.117 local terms energy: -421.526788 where: bonds (distance) C4'-P energy: -73.670 bonds (distance) P-C4' energy: -78.652 flat angles C4'-P-C4' energy: -99.528 flat angles P-C4'-P energy: -54.138 tors. eta vs tors. theta energy: -115.539 Dist. restrs. and SS energy: 20.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1429.916431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.916431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.351689 (E_RNA) where: Base-Base interactions energy: -1033.920 where: short stacking energy: -414.861 Base-Backbone interact. energy: 2.405 local terms energy: -411.836599 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -96.271 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -120.631 Dist. restrs. and SS energy: 13.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1417.270029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.270029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.430608 (E_RNA) where: Base-Base interactions energy: -1036.499 where: short stacking energy: -414.622 Base-Backbone interact. energy: -1.017 local terms energy: -396.915254 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -81.046 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -111.513 Dist. restrs. and SS energy: 17.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1329.607491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.607491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.250930 (E_RNA) where: Base-Base interactions energy: -975.646 where: short stacking energy: -382.537 Base-Backbone interact. energy: -0.095 local terms energy: -373.509926 where: bonds (distance) C4'-P energy: -76.405 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -83.390 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -101.064 Dist. restrs. and SS energy: 19.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1224.291839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.291839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.186218 (E_RNA) where: Base-Base interactions energy: -887.958 where: short stacking energy: -359.849 Base-Backbone interact. energy: 1.695 local terms energy: -353.923272 where: bonds (distance) C4'-P energy: -82.843 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -59.691 tors. eta vs tors. theta energy: -89.612 Dist. restrs. and SS energy: 15.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1230.784592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.784592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.259673 (E_RNA) where: Base-Base interactions energy: -908.545 where: short stacking energy: -364.542 Base-Backbone interact. energy: 4.364 local terms energy: -347.078805 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -100.734 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1611.067101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.067101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.232435 (E_RNA) where: Base-Base interactions energy: -1146.361 where: short stacking energy: -448.796 Base-Backbone interact. energy: -0.033 local terms energy: -469.838237 where: bonds (distance) C4'-P energy: -91.993 bonds (distance) P-C4' energy: -84.616 flat angles C4'-P-C4' energy: -102.406 flat angles P-C4'-P energy: -63.226 tors. eta vs tors. theta energy: -127.597 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1579.137187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.137187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.776778 (E_RNA) where: Base-Base interactions energy: -1139.335 where: short stacking energy: -463.545 Base-Backbone interact. energy: -0.106 local terms energy: -454.334912 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -83.944 flat angles C4'-P-C4' energy: -96.658 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -137.577 Dist. restrs. and SS energy: 14.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1539.142921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.142921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.668395 (E_RNA) where: Base-Base interactions energy: -1094.480 where: short stacking energy: -444.343 Base-Backbone interact. energy: -2.376 local terms energy: -454.811738 where: bonds (distance) C4'-P energy: -84.488 bonds (distance) P-C4' energy: -87.631 flat angles C4'-P-C4' energy: -86.465 flat angles P-C4'-P energy: -67.748 tors. eta vs tors. theta energy: -128.480 Dist. restrs. and SS energy: 12.525 (S_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: 357 Temperature: 1.050000 Total energy: -1490.739739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.739739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.320714 (E_RNA) where: Base-Base interactions energy: -1079.640 where: short stacking energy: -422.470 Base-Backbone interact. energy: 2.318 local terms energy: -431.998155 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -82.364 flat angles C4'-P-C4' energy: -97.412 flat angles P-C4'-P energy: -68.173 tors. eta vs tors. theta energy: -112.634 Dist. restrs. and SS energy: 18.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1497.670886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.670886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.075386 (E_RNA) where: Base-Base interactions energy: -1083.911 where: short stacking energy: -440.313 Base-Backbone interact. energy: 0.029 local terms energy: -425.193116 where: bonds (distance) C4'-P energy: -74.389 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -91.536 flat angles P-C4'-P energy: -63.136 tors. eta vs tors. theta energy: -122.922 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1406.917961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.917961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.261028 (E_RNA) where: Base-Base interactions energy: -1017.231 where: short stacking energy: -413.039 Base-Backbone interact. energy: -2.806 local terms energy: -400.224060 where: bonds (distance) C4'-P energy: -71.481 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -88.487 flat angles P-C4'-P energy: -59.853 tors. eta vs tors. theta energy: -114.252 Dist. restrs. and SS energy: 13.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1372.752505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.752505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.240254 (E_RNA) where: Base-Base interactions energy: -999.174 where: short stacking energy: -409.027 Base-Backbone interact. energy: 2.645 local terms energy: -391.711965 where: bonds (distance) C4'-P energy: -69.400 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -111.894 Dist. restrs. and SS energy: 15.488 (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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1377.775212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.775212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.543151 (E_RNA) where: Base-Base interactions energy: -1021.696 where: short stacking energy: -406.213 Base-Backbone interact. energy: 4.498 local terms energy: -382.345932 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -73.509 flat angles C4'-P-C4' energy: -78.662 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -105.798 Dist. restrs. and SS energy: 21.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1275.158104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.158104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.480476 (E_RNA) where: Base-Base interactions energy: -914.011 where: short stacking energy: -355.499 Base-Backbone interact. energy: 2.131 local terms energy: -380.600119 where: bonds (distance) C4'-P energy: -75.531 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -82.981 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -99.914 Dist. restrs. and SS energy: 17.322 (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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1191.722500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.722500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.477616 (E_RNA) where: Base-Base interactions energy: -904.645 where: short stacking energy: -354.589 Base-Backbone interact. energy: -2.234 local terms energy: -305.598525 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -90.760 Dist. restrs. and SS energy: 20.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1608.618301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.618301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.240915 (E_RNA) where: Base-Base interactions energy: -1151.136 where: short stacking energy: -469.971 Base-Backbone interact. energy: -1.772 local terms energy: -468.333346 where: bonds (distance) C4'-P energy: -84.211 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -100.704 flat angles P-C4'-P energy: -69.898 tors. eta vs tors. theta energy: -133.651 Dist. restrs. and SS energy: 12.623 (S_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: 358 Temperature: 0.950000 Total energy: -1570.694189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.694189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.564846 (E_RNA) where: Base-Base interactions energy: -1109.053 where: short stacking energy: -462.042 Base-Backbone interact. energy: -2.219 local terms energy: -468.292723 where: bonds (distance) C4'-P energy: -82.712 bonds (distance) P-C4' energy: -84.404 flat angles C4'-P-C4' energy: -97.192 flat angles P-C4'-P energy: -70.087 tors. eta vs tors. theta energy: -133.898 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1532.910818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.910818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.247272 (E_RNA) where: Base-Base interactions energy: -1091.673 where: short stacking energy: -454.068 Base-Backbone interact. energy: -3.366 local terms energy: -453.207783 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -87.414 flat angles C4'-P-C4' energy: -103.233 flat angles P-C4'-P energy: -62.471 tors. eta vs tors. theta energy: -123.618 Dist. restrs. and SS energy: 15.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1481.873422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.873422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.705199 (E_RNA) where: Base-Base interactions energy: -1079.450 where: short stacking energy: -431.126 Base-Backbone interact. energy: 3.422 local terms energy: -424.676734 where: bonds (distance) C4'-P energy: -79.923 bonds (distance) P-C4' energy: -83.806 flat angles C4'-P-C4' energy: -83.457 flat angles P-C4'-P energy: -66.958 tors. eta vs tors. theta energy: -110.533 Dist. restrs. and SS energy: 18.832 (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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1453.492613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.492613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.930821 (E_RNA) where: Base-Base interactions energy: -1057.273 where: short stacking energy: -419.309 Base-Backbone interact. energy: 0.652 local terms energy: -412.309146 where: bonds (distance) C4'-P energy: -74.903 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -87.540 flat angles P-C4'-P energy: -66.141 tors. eta vs tors. theta energy: -119.033 Dist. restrs. and SS energy: 15.438 (S_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: 358 Temperature: 1.150000 Total energy: -1422.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.340626 (E_RNA) where: Base-Base interactions energy: -1035.061 where: short stacking energy: -414.622 Base-Backbone interact. energy: 0.880 local terms energy: -399.159054 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -87.729 flat angles P-C4'-P energy: -56.163 tors. eta vs tors. theta energy: -117.496 Dist. restrs. and SS energy: 11.281 (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: 358 Temperature: 1.200000 Total energy: -1364.110394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.110394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.600411 (E_RNA) where: Base-Base interactions energy: -990.186 where: short stacking energy: -391.269 Base-Backbone interact. energy: -1.242 local terms energy: -394.172351 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -56.507 tors. eta vs tors. theta energy: -115.320 Dist. restrs. and SS energy: 21.490 (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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1346.149786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.149786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.910877 (E_RNA) where: Base-Base interactions energy: -948.286 where: short stacking energy: -379.093 Base-Backbone interact. energy: 2.442 local terms energy: -413.066952 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -87.188 flat angles C4'-P-C4' energy: -94.151 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -110.625 Dist. restrs. and SS energy: 12.761 (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: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1280.513442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.513442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.069863 (E_RNA) where: Base-Base interactions energy: -932.732 where: short stacking energy: -373.030 Base-Backbone interact. energy: 5.600 local terms energy: -366.938182 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -61.272 tors. eta vs tors. theta energy: -104.266 Dist. restrs. and SS energy: 13.556 (S_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: 358 Temperature: 1.350000 Total energy: -1230.300570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.300570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.510833 (E_RNA) where: Base-Base interactions energy: -901.358 where: short stacking energy: -373.804 Base-Backbone interact. energy: -0.602 local terms energy: -353.550823 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -78.196 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 25.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1640.709755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.709755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.478450 (E_RNA) where: Base-Base interactions energy: -1181.874 where: short stacking energy: -474.589 Base-Backbone interact. energy: -1.447 local terms energy: -470.158065 where: bonds (distance) C4'-P energy: -91.207 bonds (distance) P-C4' energy: -82.884 flat angles C4'-P-C4' energy: -92.639 flat angles P-C4'-P energy: -68.677 tors. eta vs tors. theta energy: -134.750 Dist. restrs. and SS energy: 12.769 (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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1566.533101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.533101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.500752 (E_RNA) where: Base-Base interactions energy: -1105.106 where: short stacking energy: -467.644 Base-Backbone interact. energy: -3.313 local terms energy: -466.081399 where: bonds (distance) C4'-P energy: -81.258 bonds (distance) P-C4' energy: -82.969 flat angles C4'-P-C4' energy: -89.695 flat angles P-C4'-P energy: -74.537 tors. eta vs tors. theta energy: -137.621 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1525.177014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.177014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.912598 (E_RNA) where: Base-Base interactions energy: -1073.667 where: short stacking energy: -446.045 Base-Backbone interact. energy: -2.081 local terms energy: -461.164228 where: bonds (distance) C4'-P energy: -85.984 bonds (distance) P-C4' energy: -84.256 flat angles C4'-P-C4' energy: -92.607 flat angles P-C4'-P energy: -74.856 tors. eta vs tors. theta energy: -123.462 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1497.107049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.107049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.746058 (E_RNA) where: Base-Base interactions energy: -1088.115 where: short stacking energy: -447.973 Base-Backbone interact. energy: -1.904 local terms energy: -427.726463 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -84.762 flat angles C4'-P-C4' energy: -89.594 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -125.272 Dist. restrs. and SS energy: 20.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1457.901854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.256387 (E_RNA) where: Base-Base interactions energy: -1073.571 where: short stacking energy: -408.880 Base-Backbone interact. energy: 0.486 local terms energy: -400.170933 where: bonds (distance) C4'-P energy: -75.839 bonds (distance) P-C4' energy: -80.652 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: 15.355 (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: 359 Temperature: 1.150000 Total energy: -1426.061233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.061233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.279047 (E_RNA) where: Base-Base interactions energy: -1031.002 where: short stacking energy: -413.068 Base-Backbone interact. energy: -0.848 local terms energy: -403.428737 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -89.011 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -121.515 Dist. restrs. and SS energy: 9.218 (S_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: 359 Temperature: 1.200000 Total energy: -1386.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.270189 (E_RNA) where: Base-Base interactions energy: -1008.040 where: short stacking energy: -394.074 Base-Backbone interact. energy: -1.938 local terms energy: -394.292255 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -62.071 tors. eta vs tors. theta energy: -108.410 Dist. restrs. and SS energy: 17.674 (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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1377.808671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.808671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.536517 (E_RNA) where: Base-Base interactions energy: -1004.444 where: short stacking energy: -395.107 Base-Backbone interact. energy: -1.558 local terms energy: -379.535267 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -117.957 Dist. restrs. and SS energy: 7.728 (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: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1270.230896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.230896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.127889 (E_RNA) where: Base-Base interactions energy: -909.318 where: short stacking energy: -355.741 Base-Backbone interact. energy: -2.815 local terms energy: -366.995361 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -65.757 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -58.552 tors. eta vs tors. theta energy: -98.928 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1219.732994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.732994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.131230 (E_RNA) where: Base-Base interactions energy: -877.000 where: short stacking energy: -351.374 Base-Backbone interact. energy: 1.659 local terms energy: -362.790530 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -73.230 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -101.597 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1638.323581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.323581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.109776 (E_RNA) where: Base-Base interactions energy: -1180.170 where: short stacking energy: -489.158 Base-Backbone interact. energy: -2.457 local terms energy: -468.483479 where: bonds (distance) C4'-P energy: -73.339 bonds (distance) P-C4' energy: -84.171 flat angles C4'-P-C4' energy: -105.819 flat angles P-C4'-P energy: -71.875 tors. eta vs tors. theta energy: -133.279 Dist. restrs. and SS energy: 12.786 (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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1574.526697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.526697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.087061 (E_RNA) where: Base-Base interactions energy: -1125.556 where: short stacking energy: -464.753 Base-Backbone interact. energy: -1.598 local terms energy: -454.933271 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -87.023 flat angles C4'-P-C4' energy: -95.371 flat angles P-C4'-P energy: -58.883 tors. eta vs tors. theta energy: -132.205 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1555.179630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.179630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.810980 (E_RNA) where: Base-Base interactions energy: -1114.227 where: short stacking energy: -456.216 Base-Backbone interact. energy: -2.183 local terms energy: -449.400938 where: bonds (distance) C4'-P energy: -72.312 bonds (distance) P-C4' energy: -87.606 flat angles C4'-P-C4' energy: -101.720 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -125.807 Dist. restrs. and SS energy: 10.631 (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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1497.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.425088 (E_RNA) where: Base-Base interactions energy: -1069.332 where: short stacking energy: -451.733 Base-Backbone interact. energy: 0.011 local terms energy: -440.103953 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -94.119 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -121.403 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1457.821671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.821671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.685121 (E_RNA) where: Base-Base interactions energy: -1051.194 where: short stacking energy: -439.084 Base-Backbone interact. energy: 1.148 local terms energy: -418.638907 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -77.620 flat angles C4'-P-C4' energy: -91.956 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -113.719 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1430.110155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.110155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.748898 (E_RNA) where: Base-Base interactions energy: -1049.861 where: short stacking energy: -429.695 Base-Backbone interact. energy: -1.143 local terms energy: -410.744229 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -89.305 flat angles P-C4'-P energy: -60.027 tors. eta vs tors. theta energy: -115.812 Dist. restrs. and SS energy: 31.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1381.622892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.622892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.890164 (E_RNA) where: Base-Base interactions energy: -1004.259 where: short stacking energy: -399.409 Base-Backbone interact. energy: -1.876 local terms energy: -389.755663 where: bonds (distance) C4'-P energy: -66.721 bonds (distance) P-C4' energy: -82.487 flat angles C4'-P-C4' energy: -79.760 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -107.208 Dist. restrs. and SS energy: 14.267 (S_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: 360 Temperature: 1.250000 Total energy: -1322.270483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.270483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.098088 (E_RNA) where: Base-Base interactions energy: -975.232 where: short stacking energy: -398.233 Base-Backbone interact. energy: 0.211 local terms energy: -368.077892 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -55.627 tors. eta vs tors. theta energy: -110.249 Dist. restrs. and SS energy: 20.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1297.546096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.546096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.951153 (E_RNA) where: Base-Base interactions energy: -942.160 where: short stacking energy: -361.334 Base-Backbone interact. energy: -1.429 local terms energy: -364.361980 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -66.914 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -54.245 tors. eta vs tors. theta energy: -102.385 Dist. restrs. and SS energy: 10.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1178.191312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.191312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.526141 (E_RNA) where: Base-Base interactions energy: -884.458 where: short stacking energy: -335.361 Base-Backbone interact. energy: -0.748 local terms energy: -321.320343 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -87.630 Dist. restrs. and SS energy: 28.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1624.661861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.661861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.782182 (E_RNA) where: Base-Base interactions energy: -1159.776 where: short stacking energy: -477.009 Base-Backbone interact. energy: -0.062 local terms energy: -478.944085 where: bonds (distance) C4'-P energy: -75.738 bonds (distance) P-C4' energy: -93.621 flat angles C4'-P-C4' energy: -106.469 flat angles P-C4'-P energy: -67.521 tors. eta vs tors. theta energy: -135.597 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1583.052733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.052733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.831224 (E_RNA) where: Base-Base interactions energy: -1130.734 where: short stacking energy: -456.463 Base-Backbone interact. energy: 1.121 local terms energy: -458.218180 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -85.855 flat angles C4'-P-C4' energy: -98.645 flat angles P-C4'-P energy: -64.842 tors. eta vs tors. theta energy: -133.697 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. 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: -1543.039188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.039188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.099076 (E_RNA) where: Base-Base interactions energy: -1106.678 where: short stacking energy: -440.855 Base-Backbone interact. energy: -2.538 local terms energy: -454.883543 where: bonds (distance) C4'-P energy: -85.163 bonds (distance) P-C4' energy: -79.704 flat angles C4'-P-C4' energy: -100.704 flat angles P-C4'-P energy: -60.401 tors. eta vs tors. theta energy: -128.912 Dist. restrs. and SS energy: 21.060 (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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1511.531852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.531852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.956495 (E_RNA) where: Base-Base interactions energy: -1097.738 where: short stacking energy: -430.389 Base-Backbone interact. energy: 0.115 local terms energy: -424.333966 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -82.124 flat angles C4'-P-C4' energy: -80.961 flat angles P-C4'-P energy: -67.587 tors. eta vs tors. theta energy: -112.383 Dist. restrs. and SS energy: 10.425 (S_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: 361 Temperature: 1.100000 Total energy: -1458.493380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.493380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.057728 (E_RNA) where: Base-Base interactions energy: -1041.809 where: short stacking energy: -432.840 Base-Backbone interact. energy: -1.563 local terms energy: -432.685412 where: bonds (distance) C4'-P energy: -76.970 bonds (distance) P-C4' energy: -92.206 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -120.553 Dist. restrs. and SS energy: 17.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1413.589775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.589775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.636361 (E_RNA) where: Base-Base interactions energy: -1028.047 where: short stacking energy: -421.768 Base-Backbone interact. energy: -2.003 local terms energy: -403.586693 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -82.572 flat angles C4'-P-C4' energy: -85.787 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -105.784 Dist. restrs. and SS energy: 20.047 (S_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: 361 Temperature: 1.200000 Total energy: -1408.828876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.734787 (E_RNA) where: Base-Base interactions energy: -1017.821 where: short stacking energy: -386.151 Base-Backbone interact. energy: -2.231 local terms energy: -398.682425 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -86.749 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -108.867 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1316.115721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.115721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.207170 (E_RNA) where: Base-Base interactions energy: -955.001 where: short stacking energy: -370.124 Base-Backbone interact. energy: 0.539 local terms energy: -381.744963 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -88.330 flat angles P-C4'-P energy: -65.392 tors. eta vs tors. theta energy: -99.380 Dist. restrs. and SS energy: 20.091 (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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1256.543401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.543401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.693254 (E_RNA) where: Base-Base interactions energy: -904.614 where: short stacking energy: -378.007 Base-Backbone interact. energy: 1.469 local terms energy: -373.548195 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -80.602 flat angles P-C4'-P energy: -57.961 tors. eta vs tors. theta energy: -96.277 Dist. restrs. and SS energy: 20.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1191.752854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.752854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.185270 (E_RNA) where: Base-Base interactions energy: -868.551 where: short stacking energy: -340.325 Base-Backbone interact. energy: 4.569 local terms energy: -354.203048 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: 26.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1583.329261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.329261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.579566 (E_RNA) where: Base-Base interactions energy: -1137.119 where: short stacking energy: -480.588 Base-Backbone interact. energy: 5.247 local terms energy: -463.707271 where: bonds (distance) C4'-P energy: -86.157 bonds (distance) P-C4' energy: -88.798 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -66.541 tors. eta vs tors. theta energy: -130.432 Dist. restrs. and SS energy: 12.250 (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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1566.929772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.929772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.569040 (E_RNA) where: Base-Base interactions energy: -1126.018 where: short stacking energy: -454.598 Base-Backbone interact. energy: -1.290 local terms energy: -447.260908 where: bonds (distance) C4'-P energy: -78.759 bonds (distance) P-C4' energy: -74.017 flat angles C4'-P-C4' energy: -93.494 flat angles P-C4'-P energy: -75.433 tors. eta vs tors. theta energy: -125.558 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1523.831282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.831282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.829843 (E_RNA) where: Base-Base interactions energy: -1093.339 where: short stacking energy: -444.551 Base-Backbone interact. energy: -0.304 local terms energy: -448.186592 where: bonds (distance) C4'-P energy: -84.205 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -102.544 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -124.143 Dist. restrs. and SS energy: 17.999 (S_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: 362 Temperature: 1.050000 Total energy: -1507.398325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.398325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.456607 (E_RNA) where: Base-Base interactions energy: -1087.218 where: short stacking energy: -441.841 Base-Backbone interact. energy: -2.903 local terms energy: -426.335421 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -88.774 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -123.110 Dist. restrs. and SS energy: 9.058 (S_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: 362 Temperature: 1.100000 Total energy: -1460.143916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.143916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.557379 (E_RNA) where: Base-Base interactions energy: -1068.519 where: short stacking energy: -446.048 Base-Backbone interact. energy: 0.157 local terms energy: -410.195309 where: bonds (distance) C4'-P energy: -75.170 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -96.798 flat angles P-C4'-P energy: -53.127 tors. eta vs tors. theta energy: -122.446 Dist. restrs. and SS energy: 18.413 (S_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: 362 Temperature: 1.150000 Total energy: -1432.028975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.028975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.294302 (E_RNA) where: Base-Base interactions energy: -1056.980 where: short stacking energy: -421.781 Base-Backbone interact. energy: -2.562 local terms energy: -393.752416 where: bonds (distance) C4'-P energy: -70.764 bonds (distance) P-C4' energy: -72.007 flat angles C4'-P-C4' energy: -83.531 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -112.795 Dist. restrs. and SS energy: 21.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1404.167823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.167823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.785631 (E_RNA) where: Base-Base interactions energy: -1021.068 where: short stacking energy: -416.035 Base-Backbone interact. energy: 0.311 local terms energy: -400.029077 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -120.434 Dist. restrs. and SS energy: 16.618 (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: 362 Temperature: 1.250000 Total energy: -1332.184087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.184087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.243318 (E_RNA) where: Base-Base interactions energy: -964.092 where: short stacking energy: -388.040 Base-Backbone interact. energy: -4.081 local terms energy: -374.069808 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -89.566 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -102.932 Dist. restrs. and SS energy: 10.059 (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: 362 Temperature: 1.300000 Total energy: -1210.774254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.774254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.173490 (E_RNA) where: Base-Base interactions energy: -917.405 where: short stacking energy: -367.096 Base-Backbone interact. energy: -1.922 local terms energy: -331.846814 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -102.411 Dist. restrs. and SS energy: 40.399 (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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1241.047723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.047723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.794442 (E_RNA) where: Base-Base interactions energy: -894.806 where: short stacking energy: -346.645 Base-Backbone interact. energy: -0.498 local terms energy: -364.490217 where: bonds (distance) C4'-P energy: -64.902 bonds (distance) P-C4' energy: -68.919 flat angles C4'-P-C4' energy: -83.666 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -94.433 Dist. restrs. and SS energy: 18.747 (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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1605.393446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.393446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.121240 (E_RNA) where: Base-Base interactions energy: -1137.738 where: short stacking energy: -478.125 Base-Backbone interact. energy: -2.275 local terms energy: -480.108310 where: bonds (distance) C4'-P energy: -86.108 bonds (distance) P-C4' energy: -92.310 flat angles C4'-P-C4' energy: -93.679 flat angles P-C4'-P energy: -73.435 tors. eta vs tors. theta energy: -134.577 Dist. restrs. and SS energy: 14.728 (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: 363 Temperature: 0.950000 Total energy: -1562.668388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.668388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.361779 (E_RNA) where: Base-Base interactions energy: -1131.717 where: short stacking energy: -459.703 Base-Backbone interact. energy: -2.750 local terms energy: -447.894202 where: bonds (distance) C4'-P energy: -81.077 bonds (distance) P-C4' energy: -85.909 flat angles C4'-P-C4' energy: -96.934 flat angles P-C4'-P energy: -68.179 tors. eta vs tors. theta energy: -115.795 Dist. restrs. and SS energy: 19.693 (S_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: 363 Temperature: 1.000000 Total energy: -1556.914749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.914749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.470613 (E_RNA) where: Base-Base interactions energy: -1121.556 where: short stacking energy: -455.761 Base-Backbone interact. energy: 0.063 local terms energy: -443.976900 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -74.707 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -73.228 tors. eta vs tors. theta energy: -131.009 Dist. restrs. and SS energy: 8.556 (S_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: 363 Temperature: 1.050000 Total energy: -1514.923997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.923997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.792845 (E_RNA) where: Base-Base interactions energy: -1088.635 where: short stacking energy: -439.798 Base-Backbone interact. energy: 0.893 local terms energy: -432.050466 where: bonds (distance) C4'-P energy: -87.791 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -93.348 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -114.695 Dist. restrs. and SS energy: 4.869 (S_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: 363 Temperature: 1.100000 Total energy: -1479.846606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.846606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.169190 (E_RNA) where: Base-Base interactions energy: -1059.485 where: short stacking energy: -420.610 Base-Backbone interact. energy: -1.389 local terms energy: -429.294883 where: bonds (distance) C4'-P energy: -79.598 bonds (distance) P-C4' energy: -72.266 flat angles C4'-P-C4' energy: -94.609 flat angles P-C4'-P energy: -62.906 tors. eta vs tors. theta energy: -119.915 Dist. restrs. and SS energy: 10.323 (S_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: 363 Temperature: 1.150000 Total energy: -1417.915632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.915632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.251447 (E_RNA) where: Base-Base interactions energy: -1050.778 where: short stacking energy: -416.746 Base-Backbone interact. energy: 0.048 local terms energy: -388.522084 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -89.881 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -110.848 Dist. restrs. and SS energy: 21.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1420.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.519117 (E_RNA) where: Base-Base interactions energy: -1033.224 where: short stacking energy: -418.833 Base-Backbone interact. energy: 2.568 local terms energy: -400.862738 where: bonds (distance) C4'-P energy: -62.956 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -92.304 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -119.384 Dist. restrs. and SS energy: 10.691 (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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1293.407436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.407436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.983347 (E_RNA) where: Base-Base interactions energy: -956.309 where: short stacking energy: -392.627 Base-Backbone interact. energy: 1.270 local terms energy: -361.944487 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -81.696 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -104.761 Dist. restrs. and SS energy: 23.576 (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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1224.626771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.626771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.566026 (E_RNA) where: Base-Base interactions energy: -886.516 where: short stacking energy: -355.049 Base-Backbone interact. energy: -1.334 local terms energy: -360.716399 where: bonds (distance) C4'-P energy: -73.493 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -95.576 Dist. restrs. and SS energy: 23.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1276.170655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.170655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.489157 (E_RNA) where: Base-Base interactions energy: -936.079 where: short stacking energy: -378.623 Base-Backbone interact. energy: -0.553 local terms energy: -359.856705 where: bonds (distance) C4'-P energy: -81.702 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -90.837 Dist. restrs. and SS energy: 20.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1590.799100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.799100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.716375 (E_RNA) where: Base-Base interactions energy: -1144.978 where: short stacking energy: -458.134 Base-Backbone interact. energy: -1.186 local terms energy: -457.553067 where: bonds (distance) C4'-P energy: -86.745 bonds (distance) P-C4' energy: -87.222 flat angles C4'-P-C4' energy: -95.724 flat angles P-C4'-P energy: -62.170 tors. eta vs tors. theta energy: -125.692 Dist. restrs. and SS energy: 12.917 (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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1565.374496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.374496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.912569 (E_RNA) where: Base-Base interactions energy: -1128.965 where: short stacking energy: -460.210 Base-Backbone interact. energy: -2.605 local terms energy: -448.342694 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -86.965 flat angles C4'-P-C4' energy: -94.254 flat angles P-C4'-P energy: -64.711 tors. eta vs tors. theta energy: -125.207 Dist. restrs. and SS energy: 14.538 (S_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: 364 Temperature: 1.000000 Total energy: -1539.902694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.902694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.270627 (E_RNA) where: Base-Base interactions energy: -1111.758 where: short stacking energy: -447.678 Base-Backbone interact. energy: -1.437 local terms energy: -432.076230 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -90.490 flat angles P-C4'-P energy: -64.885 tors. eta vs tors. theta energy: -124.749 Dist. restrs. and SS energy: 5.368 (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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1505.753933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.753933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.627045 (E_RNA) where: Base-Base interactions energy: -1092.815 where: short stacking energy: -443.635 Base-Backbone interact. energy: -0.451 local terms energy: -419.360479 where: bonds (distance) C4'-P energy: -83.365 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -64.233 tors. eta vs tors. theta energy: -123.581 Dist. restrs. and SS energy: 6.873 (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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1484.284263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.284263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.914703 (E_RNA) where: Base-Base interactions energy: -1085.159 where: short stacking energy: -455.598 Base-Backbone interact. energy: -2.383 local terms energy: -404.372704 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -130.540 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1422.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.061219 (E_RNA) where: Base-Base interactions energy: -1049.254 where: short stacking energy: -414.148 Base-Backbone interact. energy: -2.552 local terms energy: -388.255265 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -112.772 Dist. restrs. and SS energy: 17.656 (S_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: 364 Temperature: 1.200000 Total energy: -1412.598531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.598531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.063009 (E_RNA) where: Base-Base interactions energy: -1030.512 where: short stacking energy: -432.247 Base-Backbone interact. energy: -1.981 local terms energy: -389.570461 where: bonds (distance) C4'-P energy: -64.940 bonds (distance) P-C4' energy: -64.851 flat angles C4'-P-C4' energy: -86.541 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -119.365 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1332.912195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.912195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.089101 (E_RNA) where: Base-Base interactions energy: -966.168 where: short stacking energy: -391.098 Base-Backbone interact. energy: -1.396 local terms energy: -389.524888 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -80.005 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -60.920 tors. eta vs tors. theta energy: -106.882 Dist. restrs. and SS energy: 24.177 (S_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: -1229.099399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.099399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.653286 (E_RNA) where: Base-Base interactions energy: -905.812 where: short stacking energy: -372.334 Base-Backbone interact. energy: -2.582 local terms energy: -347.259150 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -87.451 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -99.389 Dist. restrs. and SS energy: 26.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1207.877268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.877268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.351103 (E_RNA) where: Base-Base interactions energy: -881.938 where: short stacking energy: -338.344 Base-Backbone interact. energy: -0.838 local terms energy: -339.575154 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1611.596250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.596250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.729406 (E_RNA) where: Base-Base interactions energy: -1173.905 where: short stacking energy: -476.560 Base-Backbone interact. energy: -2.570 local terms energy: -449.254774 where: bonds (distance) C4'-P energy: -75.553 bonds (distance) P-C4' energy: -84.415 flat angles C4'-P-C4' energy: -95.280 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -135.206 Dist. restrs. and SS energy: 14.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1570.947138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.947138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.188919 (E_RNA) where: Base-Base interactions energy: -1132.082 where: short stacking energy: -475.162 Base-Backbone interact. energy: -1.454 local terms energy: -453.652137 where: bonds (distance) C4'-P energy: -76.974 bonds (distance) P-C4' energy: -84.903 flat angles C4'-P-C4' energy: -101.746 flat angles P-C4'-P energy: -62.891 tors. eta vs tors. theta energy: -127.139 Dist. restrs. and SS energy: 16.242 (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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1561.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.635529 (E_RNA) where: Base-Base interactions energy: -1135.117 where: short stacking energy: -467.650 Base-Backbone interact. energy: 1.085 local terms energy: -432.603240 where: bonds (distance) C4'-P energy: -86.469 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -85.667 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -134.419 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: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1501.930410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.930410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.470126 (E_RNA) where: Base-Base interactions energy: -1088.331 where: short stacking energy: -429.921 Base-Backbone interact. energy: -0.655 local terms energy: -421.484326 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -99.517 flat angles P-C4'-P energy: -67.814 tors. eta vs tors. theta energy: -119.866 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1489.173185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.173185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.184599 (E_RNA) where: Base-Base interactions energy: -1073.681 where: short stacking energy: -434.906 Base-Backbone interact. energy: -3.518 local terms energy: -417.986181 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -68.312 tors. eta vs tors. theta energy: -124.975 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1430.559707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.559707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.972143 (E_RNA) where: Base-Base interactions energy: -1022.365 where: short stacking energy: -415.195 Base-Backbone interact. energy: -1.690 local terms energy: -417.917019 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -83.048 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -128.087 Dist. restrs. and SS energy: 11.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1403.572795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.572795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.775067 (E_RNA) where: Base-Base interactions energy: -1039.025 where: short stacking energy: -417.080 Base-Backbone interact. energy: 0.190 local terms energy: -387.939945 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -81.149 flat angles P-C4'-P energy: -57.840 tors. eta vs tors. theta energy: -114.086 Dist. restrs. and SS energy: 23.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1314.628848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.628848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.506373 (E_RNA) where: Base-Base interactions energy: -967.443 where: short stacking energy: -368.582 Base-Backbone interact. energy: -4.070 local terms energy: -363.993543 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -99.986 Dist. restrs. and SS energy: 20.878 (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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1257.204554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.204554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.121711 (E_RNA) where: Base-Base interactions energy: -929.537 where: short stacking energy: -372.394 Base-Backbone interact. energy: 4.638 local terms energy: -360.222756 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -77.912 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -100.709 Dist. restrs. and SS energy: 27.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1202.793790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.793790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.280559 (E_RNA) where: Base-Base interactions energy: -854.063 where: short stacking energy: -329.287 Base-Backbone interact. energy: -2.219 local terms energy: -357.998954 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -85.849 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1608.671877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.671877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.932455 (E_RNA) where: Base-Base interactions energy: -1143.384 where: short stacking energy: -462.335 Base-Backbone interact. energy: -0.658 local terms energy: -477.890410 where: bonds (distance) C4'-P energy: -87.687 bonds (distance) P-C4' energy: -94.237 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -62.375 tors. eta vs tors. theta energy: -130.930 Dist. restrs. and SS energy: 13.261 (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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1561.240823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.240823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.323021 (E_RNA) where: Base-Base interactions energy: -1136.455 where: short stacking energy: -457.755 Base-Backbone interact. energy: -0.958 local terms energy: -441.909585 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -75.032 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -67.374 tors. eta vs tors. theta energy: -130.892 Dist. restrs. and SS energy: 18.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1540.475085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.475085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.978816 (E_RNA) where: Base-Base interactions energy: -1112.104 where: short stacking energy: -451.974 Base-Backbone interact. energy: -2.274 local terms energy: -431.600742 where: bonds (distance) C4'-P energy: -68.830 bonds (distance) P-C4' energy: -86.666 flat angles C4'-P-C4' energy: -94.025 flat angles P-C4'-P energy: -66.261 tors. eta vs tors. theta energy: -115.819 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: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1491.315764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.315764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.847201 (E_RNA) where: Base-Base interactions energy: -1097.657 where: short stacking energy: -444.090 Base-Backbone interact. energy: -0.861 local terms energy: -404.329352 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -76.712 flat angles C4'-P-C4' energy: -84.167 flat angles P-C4'-P energy: -58.756 tors. eta vs tors. theta energy: -120.464 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1488.280388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.280388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.482226 (E_RNA) where: Base-Base interactions energy: -1078.098 where: short stacking energy: -431.924 Base-Backbone interact. energy: -1.768 local terms energy: -413.617127 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -59.464 tors. eta vs tors. theta energy: -124.235 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1431.332403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.332403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.253138 (E_RNA) where: Base-Base interactions energy: -1014.452 where: short stacking energy: -418.976 Base-Backbone interact. energy: 1.027 local terms energy: -432.828287 where: bonds (distance) C4'-P energy: -74.487 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -94.816 flat angles P-C4'-P energy: -64.894 tors. eta vs tors. theta energy: -121.999 Dist. restrs. and SS energy: 14.921 (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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1392.776296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.776296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.803801 (E_RNA) where: Base-Base interactions energy: -1017.202 where: short stacking energy: -393.982 Base-Backbone interact. energy: 0.679 local terms energy: -396.280651 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -68.477 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -62.508 tors. eta vs tors. theta energy: -108.658 Dist. restrs. and SS energy: 20.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1328.717675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.717675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.874509 (E_RNA) where: Base-Base interactions energy: -962.579 where: short stacking energy: -379.615 Base-Backbone interact. energy: -4.403 local terms energy: -379.892326 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -105.203 Dist. restrs. and SS energy: 18.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1268.032075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.032075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.744851 (E_RNA) where: Base-Base interactions energy: -935.811 where: short stacking energy: -365.597 Base-Backbone interact. energy: 0.894 local terms energy: -348.827616 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -91.602 Dist. restrs. and SS energy: 15.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1206.821369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.821369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.869686 (E_RNA) where: Base-Base interactions energy: -885.939 where: short stacking energy: -349.501 Base-Backbone interact. energy: -0.310 local terms energy: -347.620712 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -54.432 tors. eta vs tors. theta energy: -103.645 Dist. restrs. and SS energy: 27.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1613.581072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.581072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.080876 (E_RNA) where: Base-Base interactions energy: -1161.145 where: short stacking energy: -474.612 Base-Backbone interact. energy: -0.083 local terms energy: -466.852320 where: bonds (distance) C4'-P energy: -77.352 bonds (distance) P-C4' energy: -85.116 flat angles C4'-P-C4' energy: -103.649 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -128.573 Dist. restrs. and SS energy: 14.500 (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: 367 Temperature: 0.950000 Total energy: -1560.890901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.890901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.447839 (E_RNA) where: Base-Base interactions energy: -1115.948 where: short stacking energy: -469.817 Base-Backbone interact. energy: -0.801 local terms energy: -459.698809 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -104.862 flat angles P-C4'-P energy: -59.292 tors. eta vs tors. theta energy: -138.481 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1560.961349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.961349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.948492 (E_RNA) where: Base-Base interactions energy: -1126.417 where: short stacking energy: -435.376 Base-Backbone interact. energy: -0.268 local terms energy: -439.263313 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -79.396 flat angles C4'-P-C4' energy: -101.535 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -121.291 Dist. restrs. and SS energy: 4.987 (S_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: 367 Temperature: 1.050000 Total energy: -1500.559629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.559629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.982282 (E_RNA) where: Base-Base interactions energy: -1097.255 where: short stacking energy: -440.417 Base-Backbone interact. energy: -1.165 local terms energy: -413.561627 where: bonds (distance) C4'-P energy: -89.573 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -90.784 flat angles P-C4'-P energy: -63.414 tors. eta vs tors. theta energy: -110.141 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1470.139950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.139950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.754360 (E_RNA) where: Base-Base interactions energy: -1056.209 where: short stacking energy: -426.478 Base-Backbone interact. energy: -1.191 local terms energy: -422.353994 where: bonds (distance) C4'-P energy: -80.820 bonds (distance) P-C4' energy: -79.309 flat angles C4'-P-C4' energy: -84.082 flat angles P-C4'-P energy: -57.291 tors. eta vs tors. theta energy: -120.853 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1441.204213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.204213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.880171 (E_RNA) where: Base-Base interactions energy: -1043.080 where: short stacking energy: -411.835 Base-Backbone interact. energy: 0.518 local terms energy: -410.318635 where: bonds (distance) C4'-P energy: -76.244 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -108.884 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1401.691547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.691547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.663972 (E_RNA) where: Base-Base interactions energy: -1039.755 where: short stacking energy: -425.071 Base-Backbone interact. energy: 0.815 local terms energy: -376.723898 where: bonds (distance) C4'-P energy: -68.704 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -88.666 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -106.428 Dist. restrs. and SS energy: 13.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1337.798062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.798062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.939948 (E_RNA) where: Base-Base interactions energy: -982.334 where: short stacking energy: -392.800 Base-Backbone interact. energy: -2.782 local terms energy: -373.824011 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -86.839 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -110.588 Dist. restrs. and SS energy: 21.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1248.976379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.976379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.847702 (E_RNA) where: Base-Base interactions energy: -919.431 where: short stacking energy: -360.869 Base-Backbone interact. energy: -2.999 local terms energy: -346.418073 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -72.297 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -96.403 Dist. restrs. and SS energy: 19.871 (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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1203.941419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.941419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.061168 (E_RNA) where: Base-Base interactions energy: -890.498 where: short stacking energy: -365.887 Base-Backbone interact. energy: 7.000 local terms energy: -346.563951 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -64.642 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -50.698 tors. eta vs tors. theta energy: -90.613 Dist. restrs. and SS energy: 26.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1625.073920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.073920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.334635 (E_RNA) where: Base-Base interactions energy: -1164.038 where: short stacking energy: -464.545 Base-Backbone interact. energy: -0.836 local terms energy: -472.460422 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -97.362 flat angles C4'-P-C4' energy: -97.421 flat angles P-C4'-P energy: -63.595 tors. eta vs tors. theta energy: -131.964 Dist. restrs. and SS energy: 12.261 (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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1586.844487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.844487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.988214 (E_RNA) where: Base-Base interactions energy: -1143.984 where: short stacking energy: -461.868 Base-Backbone interact. energy: -2.291 local terms energy: -453.713357 where: bonds (distance) C4'-P energy: -91.689 bonds (distance) P-C4' energy: -79.134 flat angles C4'-P-C4' energy: -95.149 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -129.756 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1540.623010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.623010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.621616 (E_RNA) where: Base-Base interactions energy: -1111.470 where: short stacking energy: -446.651 Base-Backbone interact. energy: -0.562 local terms energy: -436.590051 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -87.955 flat angles C4'-P-C4' energy: -86.991 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -124.316 Dist. restrs. and SS energy: 7.999 (S_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: 368 Temperature: 1.050000 Total energy: -1501.271786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.271786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.578313 (E_RNA) where: Base-Base interactions energy: -1083.837 where: short stacking energy: -441.062 Base-Backbone interact. energy: -1.648 local terms energy: -430.093267 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -70.801 flat angles C4'-P-C4' energy: -97.365 flat angles P-C4'-P energy: -64.539 tors. eta vs tors. theta energy: -126.618 Dist. restrs. and SS energy: 14.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1476.685617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.746678 (E_RNA) where: Base-Base interactions energy: -1053.662 where: short stacking energy: -436.213 Base-Backbone interact. energy: -3.995 local terms energy: -426.089575 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -77.047 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -55.583 tors. eta vs tors. theta energy: -123.008 Dist. restrs. and SS energy: 7.061 (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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1420.775054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.775054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.847310 (E_RNA) where: Base-Base interactions energy: -1049.029 where: short stacking energy: -430.340 Base-Backbone interact. energy: -0.056 local terms energy: -388.761976 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -86.404 flat angles P-C4'-P energy: -56.085 tors. eta vs tors. theta energy: -114.810 Dist. restrs. and SS energy: 17.072 (S_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: 368 Temperature: 1.200000 Total energy: -1374.116654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.116654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.374329 (E_RNA) where: Base-Base interactions energy: -992.425 where: short stacking energy: -400.221 Base-Backbone interact. energy: -3.970 local terms energy: -392.979805 where: bonds (distance) C4'-P energy: -70.441 bonds (distance) P-C4' energy: -83.685 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -112.946 Dist. restrs. and SS energy: 15.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1362.615110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.615110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.558986 (E_RNA) where: Base-Base interactions energy: -1010.764 where: short stacking energy: -408.629 Base-Backbone interact. energy: -3.149 local terms energy: -380.645324 where: bonds (distance) C4'-P energy: -63.731 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -86.324 flat angles P-C4'-P energy: -55.082 tors. eta vs tors. theta energy: -114.389 Dist. restrs. and SS energy: 31.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1235.435597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.435597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.877804 (E_RNA) where: Base-Base interactions energy: -907.700 where: short stacking energy: -364.444 Base-Backbone interact. energy: -5.794 local terms energy: -346.384282 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -50.839 tors. eta vs tors. theta energy: -91.343 Dist. restrs. and SS energy: 24.442 (S_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: -1197.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.345356 (E_RNA) where: Base-Base interactions energy: -870.566 where: short stacking energy: -343.829 Base-Backbone interact. energy: -1.608 local terms energy: -350.171830 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -82.874 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -93.979 Dist. restrs. and SS energy: 25.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1617.478772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.478772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.939248 (E_RNA) where: Base-Base interactions energy: -1163.601 where: short stacking energy: -459.654 Base-Backbone interact. energy: 2.920 local terms energy: -471.258393 where: bonds (distance) C4'-P energy: -81.893 bonds (distance) P-C4' energy: -84.392 flat angles C4'-P-C4' energy: -103.105 flat angles P-C4'-P energy: -65.411 tors. eta vs tors. theta energy: -136.458 Dist. restrs. and SS energy: 14.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1574.546518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.546518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.457332 (E_RNA) where: Base-Base interactions energy: -1120.060 where: short stacking energy: -463.098 Base-Backbone interact. energy: -1.848 local terms energy: -466.548993 where: bonds (distance) C4'-P energy: -75.592 bonds (distance) P-C4' energy: -85.893 flat angles C4'-P-C4' energy: -106.287 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -130.271 Dist. restrs. and SS energy: 13.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1527.046883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.046883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.780889 (E_RNA) where: Base-Base interactions energy: -1091.378 where: short stacking energy: -441.325 Base-Backbone interact. energy: -2.232 local terms energy: -438.170350 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -83.412 flat angles C4'-P-C4' energy: -100.536 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -117.182 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1512.598698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.598698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.008144 (E_RNA) where: Base-Base interactions energy: -1102.083 where: short stacking energy: -433.516 Base-Backbone interact. energy: 0.862 local terms energy: -426.787059 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -90.933 flat angles P-C4'-P energy: -70.614 tors. eta vs tors. theta energy: -127.320 Dist. restrs. and SS energy: 15.409 (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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1475.588979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.588979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.776256 (E_RNA) where: Base-Base interactions energy: -1055.549 where: short stacking energy: -427.976 Base-Backbone interact. energy: 1.812 local terms energy: -427.039249 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -75.940 flat angles C4'-P-C4' energy: -86.332 flat angles P-C4'-P energy: -68.147 tors. eta vs tors. theta energy: -121.073 Dist. restrs. and SS energy: 5.187 (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: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1434.648825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.648825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.384023 (E_RNA) where: Base-Base interactions energy: -1041.793 where: short stacking energy: -426.890 Base-Backbone interact. energy: -2.795 local terms energy: -408.796714 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -95.586 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -121.292 Dist. restrs. and SS energy: 18.735 (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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1362.357333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.357333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.066029 (E_RNA) where: Base-Base interactions energy: -996.044 where: short stacking energy: -406.219 Base-Backbone interact. energy: 0.818 local terms energy: -385.840569 where: bonds (distance) C4'-P energy: -67.459 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -88.270 flat angles P-C4'-P energy: -60.495 tors. eta vs tors. theta energy: -101.616 Dist. restrs. and SS energy: 18.709 (S_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: 369 Temperature: 1.250000 Total energy: -1343.544493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.544493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.545240 (E_RNA) where: Base-Base interactions energy: -1004.319 where: short stacking energy: -391.469 Base-Backbone interact. energy: 2.965 local terms energy: -363.191634 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -74.705 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -101.330 Dist. restrs. and SS energy: 21.001 (S_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: 369 Temperature: 1.300000 Total energy: -1270.427006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.427006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.809219 (E_RNA) where: Base-Base interactions energy: -931.744 where: short stacking energy: -373.358 Base-Backbone interact. energy: 1.698 local terms energy: -348.763542 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -87.622 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -99.633 Dist. restrs. and SS energy: 8.382 (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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1218.365112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.365112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.623027 (E_RNA) where: Base-Base interactions energy: -907.992 where: short stacking energy: -353.182 Base-Backbone interact. energy: 8.554 local terms energy: -345.185300 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -97.291 Dist. restrs. and SS energy: 26.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1604.072025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.072025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.629997 (E_RNA) where: Base-Base interactions energy: -1153.373 where: short stacking energy: -459.780 Base-Backbone interact. energy: -1.218 local terms energy: -465.038770 where: bonds (distance) C4'-P energy: -85.582 bonds (distance) P-C4' energy: -83.372 flat angles C4'-P-C4' energy: -95.649 flat angles P-C4'-P energy: -73.376 tors. eta vs tors. theta energy: -127.061 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1570.744211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.744211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.517282 (E_RNA) where: Base-Base interactions energy: -1119.954 where: short stacking energy: -442.894 Base-Backbone interact. energy: 0.653 local terms energy: -462.215988 where: bonds (distance) C4'-P energy: -89.321 bonds (distance) P-C4' energy: -86.176 flat angles C4'-P-C4' energy: -100.278 flat angles P-C4'-P energy: -65.108 tors. eta vs tors. theta energy: -121.334 Dist. restrs. and SS energy: 10.773 (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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1514.902645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.888216 (E_RNA) where: Base-Base interactions energy: -1067.529 where: short stacking energy: -434.294 Base-Backbone interact. energy: -1.108 local terms energy: -452.251177 where: bonds (distance) C4'-P energy: -78.709 bonds (distance) P-C4' energy: -78.383 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -70.904 tors. eta vs tors. theta energy: -121.595 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1518.286364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.286364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.250175 (E_RNA) where: Base-Base interactions energy: -1112.292 where: short stacking energy: -435.384 Base-Backbone interact. energy: 3.495 local terms energy: -421.452722 where: bonds (distance) C4'-P energy: -69.432 bonds (distance) P-C4' energy: -72.440 flat angles C4'-P-C4' energy: -98.749 flat angles P-C4'-P energy: -63.626 tors. eta vs tors. theta energy: -117.205 Dist. restrs. and SS energy: 11.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1443.234593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.234593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.082012 (E_RNA) where: Base-Base interactions energy: -1044.057 where: short stacking energy: -410.386 Base-Backbone interact. energy: 1.335 local terms energy: -414.359589 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -92.060 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -111.506 Dist. restrs. and SS energy: 13.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1446.606675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.606675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.765892 (E_RNA) where: Base-Base interactions energy: -1053.845 where: short stacking energy: -428.549 Base-Backbone interact. energy: 1.540 local terms energy: -403.461045 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -87.363 flat angles P-C4'-P energy: -61.838 tors. eta vs tors. theta energy: -125.699 Dist. restrs. and SS energy: 9.159 (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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1372.223621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.223621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.854823 (E_RNA) where: Base-Base interactions energy: -1005.111 where: short stacking energy: -398.306 Base-Backbone interact. energy: 7.053 local terms energy: -390.797112 where: bonds (distance) C4'-P energy: -78.862 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -89.353 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -102.339 Dist. restrs. and SS energy: 16.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1304.821617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.801923 (E_RNA) where: Base-Base interactions energy: -924.012 where: short stacking energy: -365.130 Base-Backbone interact. energy: -1.994 local terms energy: -393.795457 where: bonds (distance) C4'-P energy: -76.639 bonds (distance) P-C4' energy: -79.545 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -59.826 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 14.980 (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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1228.173653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.173653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.278116 (E_RNA) where: Base-Base interactions energy: -900.025 where: short stacking energy: -366.757 Base-Backbone interact. energy: -2.195 local terms energy: -358.057440 where: bonds (distance) C4'-P energy: -63.723 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -102.777 Dist. restrs. and SS energy: 32.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1225.206578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.206578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.708067 (E_RNA) where: Base-Base interactions energy: -886.305 where: short stacking energy: -356.634 Base-Backbone interact. energy: 1.961 local terms energy: -354.363631 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -79.479 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -97.027 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1607.461320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.461320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.201288 (E_RNA) where: Base-Base interactions energy: -1136.971 where: short stacking energy: -451.286 Base-Backbone interact. energy: 1.401 local terms energy: -481.631332 where: bonds (distance) C4'-P energy: -88.775 bonds (distance) P-C4' energy: -86.767 flat angles C4'-P-C4' energy: -106.455 flat angles P-C4'-P energy: -69.259 tors. eta vs tors. theta energy: -130.376 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1560.441061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.441061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.575713 (E_RNA) where: Base-Base interactions energy: -1119.466 where: short stacking energy: -439.016 Base-Backbone interact. energy: -1.237 local terms energy: -444.873011 where: bonds (distance) C4'-P energy: -82.206 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -93.587 flat angles P-C4'-P energy: -68.102 tors. eta vs tors. theta energy: -117.261 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1568.243820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.243820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.118233 (E_RNA) where: Base-Base interactions energy: -1142.370 where: short stacking energy: -459.224 Base-Backbone interact. energy: -1.920 local terms energy: -429.828034 where: bonds (distance) C4'-P energy: -86.697 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -90.690 flat angles P-C4'-P energy: -64.255 tors. eta vs tors. theta energy: -126.346 Dist. restrs. and SS energy: 5.874 (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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1511.429734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.429734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.739566 (E_RNA) where: Base-Base interactions energy: -1079.609 where: short stacking energy: -432.383 Base-Backbone interact. energy: -4.166 local terms energy: -443.963944 where: bonds (distance) C4'-P energy: -79.199 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -99.078 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -123.472 Dist. restrs. and SS energy: 16.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1420.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.588684 (E_RNA) where: Base-Base interactions energy: -1036.349 where: short stacking energy: -413.838 Base-Backbone interact. energy: 0.348 local terms energy: -408.587549 where: bonds (distance) C4'-P energy: -83.469 bonds (distance) P-C4' energy: -83.225 flat angles C4'-P-C4' energy: -88.034 flat angles P-C4'-P energy: -52.785 tors. eta vs tors. theta energy: -101.075 Dist. restrs. and SS energy: 24.148 (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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1434.908597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.908597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.999833 (E_RNA) where: Base-Base interactions energy: -1026.538 where: short stacking energy: -421.746 Base-Backbone interact. energy: -2.165 local terms energy: -413.297338 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -79.610 flat angles C4'-P-C4' energy: -92.348 flat angles P-C4'-P energy: -69.360 tors. eta vs tors. theta energy: -110.623 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1371.976796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.976796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.020045 (E_RNA) where: Base-Base interactions energy: -1008.204 where: short stacking energy: -417.970 Base-Backbone interact. energy: 1.916 local terms energy: -389.731261 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -106.291 Dist. restrs. and SS energy: 24.043 (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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1312.112831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.112831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.611332 (E_RNA) where: Base-Base interactions energy: -943.046 where: short stacking energy: -386.408 Base-Backbone interact. energy: 0.089 local terms energy: -388.654174 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -90.552 flat angles P-C4'-P energy: -56.392 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 19.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1217.436742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.436742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.137427 (E_RNA) where: Base-Base interactions energy: -900.701 where: short stacking energy: -355.372 Base-Backbone interact. energy: -1.313 local terms energy: -343.123084 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 27.701 (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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1205.994065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.994065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.484847 (E_RNA) where: Base-Base interactions energy: -861.527 where: short stacking energy: -355.857 Base-Backbone interact. energy: -3.350 local terms energy: -357.608300 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -75.698 flat angles P-C4'-P energy: -55.707 tors. eta vs tors. theta energy: -97.227 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1602.022817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.022817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.146156 (E_RNA) where: Base-Base interactions energy: -1145.933 where: short stacking energy: -447.710 Base-Backbone interact. energy: -1.836 local terms energy: -457.377514 where: bonds (distance) C4'-P energy: -76.915 bonds (distance) P-C4' energy: -92.653 flat angles C4'-P-C4' energy: -99.982 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -123.787 Dist. restrs. and SS energy: 3.123 (S_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: 372 Temperature: 0.950000 Total energy: -1565.034736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.034736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.473190 (E_RNA) where: Base-Base interactions energy: -1123.833 where: short stacking energy: -437.505 Base-Backbone interact. energy: -2.420 local terms energy: -443.220428 where: bonds (distance) C4'-P energy: -79.488 bonds (distance) P-C4' energy: -90.064 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -65.565 tors. eta vs tors. theta energy: -125.982 Dist. restrs. and SS energy: 4.438 (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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1557.341157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.341157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.006675 (E_RNA) where: Base-Base interactions energy: -1122.301 where: short stacking energy: -454.350 Base-Backbone interact. energy: -1.818 local terms energy: -439.887951 where: bonds (distance) C4'-P energy: -81.413 bonds (distance) P-C4' energy: -84.756 flat angles C4'-P-C4' energy: -91.935 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -120.445 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1503.770538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.770538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.340569 (E_RNA) where: Base-Base interactions energy: -1098.954 where: short stacking energy: -433.920 Base-Backbone interact. energy: -0.573 local terms energy: -420.813063 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -92.494 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -115.126 Dist. restrs. and SS energy: 16.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1467.425143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.425143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.925738 (E_RNA) where: Base-Base interactions energy: -1042.941 where: short stacking energy: -416.912 Base-Backbone interact. energy: -2.239 local terms energy: -436.745643 where: bonds (distance) C4'-P energy: -83.275 bonds (distance) P-C4' energy: -89.990 flat angles C4'-P-C4' energy: -93.650 flat angles P-C4'-P energy: -52.713 tors. eta vs tors. theta energy: -117.117 Dist. restrs. and SS energy: 14.501 (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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1443.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.810669 (E_RNA) where: Base-Base interactions energy: -1040.984 where: short stacking energy: -409.488 Base-Backbone interact. energy: 3.210 local terms energy: -414.037274 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -87.040 flat angles C4'-P-C4' energy: -93.118 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -113.061 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1347.897292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.897292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.292378 (E_RNA) where: Base-Base interactions energy: -971.138 where: short stacking energy: -388.395 Base-Backbone interact. energy: -0.761 local terms energy: -389.393163 where: bonds (distance) C4'-P energy: -76.211 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -84.757 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -105.971 Dist. restrs. and SS energy: 13.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1328.747841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.747841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.255802 (E_RNA) where: Base-Base interactions energy: -999.438 where: short stacking energy: -392.835 Base-Backbone interact. energy: 0.681 local terms energy: -351.498913 where: bonds (distance) C4'-P energy: -70.812 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -81.513 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -99.498 Dist. restrs. and SS energy: 21.508 (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: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1223.653908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.653908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.341930 (E_RNA) where: Base-Base interactions energy: -888.204 where: short stacking energy: -343.499 Base-Backbone interact. energy: 0.694 local terms energy: -346.832252 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -65.942 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -95.436 Dist. restrs. and SS energy: 10.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1181.672027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.672027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.208911 (E_RNA) where: Base-Base interactions energy: -849.935 where: short stacking energy: -352.131 Base-Backbone interact. energy: 0.224 local terms energy: -356.498812 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -91.526 Dist. restrs. and SS energy: 24.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1594.882888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.882888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.930695 (E_RNA) where: Base-Base interactions energy: -1138.064 where: short stacking energy: -448.079 Base-Backbone interact. energy: -1.632 local terms energy: -457.233770 where: bonds (distance) C4'-P energy: -92.459 bonds (distance) P-C4' energy: -84.700 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -57.223 tors. eta vs tors. theta energy: -125.530 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1559.882534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.882534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.134693 (E_RNA) where: Base-Base interactions energy: -1113.522 where: short stacking energy: -442.811 Base-Backbone interact. energy: -2.023 local terms energy: -454.589703 where: bonds (distance) C4'-P energy: -86.945 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -98.744 flat angles P-C4'-P energy: -72.764 tors. eta vs tors. theta energy: -120.958 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1556.479665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.479665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.346785 (E_RNA) where: Base-Base interactions energy: -1110.551 where: short stacking energy: -445.495 Base-Backbone interact. energy: -0.553 local terms energy: -449.242925 where: bonds (distance) C4'-P energy: -77.618 bonds (distance) P-C4' energy: -91.334 flat angles C4'-P-C4' energy: -95.682 flat angles P-C4'-P energy: -61.842 tors. eta vs tors. theta energy: -122.767 Dist. restrs. and SS energy: 3.867 (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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1495.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.653705 (E_RNA) where: Base-Base interactions energy: -1080.180 where: short stacking energy: -436.227 Base-Backbone interact. energy: -0.508 local terms energy: -429.966084 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -84.140 flat angles C4'-P-C4' energy: -92.109 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -123.887 Dist. restrs. and SS energy: 15.248 (S_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: 373 Temperature: 1.100000 Total energy: -1470.397896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.397896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.882042 (E_RNA) where: Base-Base interactions energy: -1056.607 where: short stacking energy: -423.356 Base-Backbone interact. energy: -2.050 local terms energy: -424.225290 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -80.352 flat angles C4'-P-C4' energy: -94.905 flat angles P-C4'-P energy: -61.953 tors. eta vs tors. theta energy: -116.621 Dist. restrs. and SS energy: 12.484 (S_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: 373 Temperature: 1.150000 Total energy: -1466.945962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.945962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.626865 (E_RNA) where: Base-Base interactions energy: -1060.844 where: short stacking energy: -441.045 Base-Backbone interact. energy: -0.469 local terms energy: -411.314266 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -95.432 flat angles P-C4'-P energy: -57.769 tors. eta vs tors. theta energy: -115.516 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: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1313.610429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.610429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.748636 (E_RNA) where: Base-Base interactions energy: -951.338 where: short stacking energy: -392.234 Base-Backbone interact. energy: -2.095 local terms energy: -379.315796 where: bonds (distance) C4'-P energy: -70.648 bonds (distance) P-C4' energy: -67.418 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: 19.138 (S_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: 373 Temperature: 1.250000 Total energy: -1333.548220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.548220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.071845 (E_RNA) where: Base-Base interactions energy: -1015.344 where: short stacking energy: -396.614 Base-Backbone interact. energy: 0.308 local terms energy: -331.035373 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -98.651 Dist. restrs. and SS energy: 12.524 (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: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1216.830046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.830046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.113914 (E_RNA) where: Base-Base interactions energy: -868.803 where: short stacking energy: -345.936 Base-Backbone interact. energy: -4.006 local terms energy: -354.305034 where: bonds (distance) C4'-P energy: -72.505 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -90.923 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -91.972 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1123.767640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.767640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.543999 (E_RNA) where: Base-Base interactions energy: -835.759 where: short stacking energy: -321.461 Base-Backbone interact. energy: 4.385 local terms energy: -314.170521 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -87.663 Dist. restrs. and SS energy: 21.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1630.204568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.204568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.962324 (E_RNA) where: Base-Base interactions energy: -1177.162 where: short stacking energy: -471.857 Base-Backbone interact. energy: -1.498 local terms energy: -463.302198 where: bonds (distance) C4'-P energy: -85.776 bonds (distance) P-C4' energy: -85.507 flat angles C4'-P-C4' energy: -100.780 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -131.777 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1562.573445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.573445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.674287 (E_RNA) where: Base-Base interactions energy: -1102.848 where: short stacking energy: -433.448 Base-Backbone interact. energy: -0.036 local terms energy: -461.789987 where: bonds (distance) C4'-P energy: -82.750 bonds (distance) P-C4' energy: -88.046 flat angles C4'-P-C4' energy: -89.939 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -126.306 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1557.966647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.966647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.456641 (E_RNA) where: Base-Base interactions energy: -1136.655 where: short stacking energy: -449.276 Base-Backbone interact. energy: -3.072 local terms energy: -426.729351 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -79.309 flat angles C4'-P-C4' energy: -92.268 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -124.251 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1495.936330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.936330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.555222 (E_RNA) where: Base-Base interactions energy: -1105.752 where: short stacking energy: -445.255 Base-Backbone interact. energy: 2.058 local terms energy: -408.860885 where: bonds (distance) C4'-P energy: -77.330 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -86.227 flat angles P-C4'-P energy: -58.888 tors. eta vs tors. theta energy: -122.322 Dist. restrs. and SS energy: 16.619 (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: 374 Temperature: 1.100000 Total energy: -1498.848328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.848328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.537853 (E_RNA) where: Base-Base interactions energy: -1078.801 where: short stacking energy: -431.349 Base-Backbone interact. energy: 0.480 local terms energy: -425.216907 where: bonds (distance) C4'-P energy: -82.888 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -97.839 flat angles P-C4'-P energy: -53.929 tors. eta vs tors. theta energy: -123.726 Dist. restrs. and SS energy: 4.690 (S_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: 374 Temperature: 1.150000 Total energy: -1424.326521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.326521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.971745 (E_RNA) where: Base-Base interactions energy: -1037.815 where: short stacking energy: -417.959 Base-Backbone interact. energy: -0.043 local terms energy: -404.113955 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -80.567 flat angles C4'-P-C4' energy: -83.102 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -113.960 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1400.220649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.220649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.784591 (E_RNA) where: Base-Base interactions energy: -1035.229 where: short stacking energy: -403.705 Base-Backbone interact. energy: -0.957 local terms energy: -378.599498 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -90.800 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -107.790 Dist. restrs. and SS energy: 14.564 (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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1311.785262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.785262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.100704 (E_RNA) where: Base-Base interactions energy: -963.162 where: short stacking energy: -376.087 Base-Backbone interact. energy: -1.398 local terms energy: -369.541127 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -102.786 Dist. restrs. and SS energy: 22.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1252.577645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.577645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.019938 (E_RNA) where: Base-Base interactions energy: -916.711 where: short stacking energy: -358.859 Base-Backbone interact. energy: -3.772 local terms energy: -344.537319 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -81.919 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -97.548 Dist. restrs. and SS energy: 12.442 (S_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: -1155.935953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.294051 (E_RNA) where: Base-Base interactions energy: -868.212 where: short stacking energy: -331.563 Base-Backbone interact. energy: -0.280 local terms energy: -309.801948 where: bonds (distance) C4'-P energy: -71.998 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -74.448 Dist. restrs. and SS energy: 22.358 (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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1609.218320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.218320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.301742 (E_RNA) where: Base-Base interactions energy: -1166.150 where: short stacking energy: -457.431 Base-Backbone interact. energy: -3.744 local terms energy: -451.408277 where: bonds (distance) C4'-P energy: -90.283 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -98.594 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -128.898 Dist. restrs. and SS energy: 12.083 (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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1594.826025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.826025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.281739 (E_RNA) where: Base-Base interactions energy: -1146.312 where: short stacking energy: -448.622 Base-Backbone interact. energy: -2.274 local terms energy: -453.695521 where: bonds (distance) C4'-P energy: -82.459 bonds (distance) P-C4' energy: -91.324 flat angles C4'-P-C4' energy: -86.955 flat angles P-C4'-P energy: -68.278 tors. eta vs tors. theta energy: -124.680 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1539.917734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.917734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.086487 (E_RNA) where: Base-Base interactions energy: -1079.053 where: short stacking energy: -426.956 Base-Backbone interact. energy: -1.071 local terms energy: -461.962969 where: bonds (distance) C4'-P energy: -91.373 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -94.196 flat angles P-C4'-P energy: -71.045 tors. eta vs tors. theta energy: -115.162 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1486.023755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.023755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.502004 (E_RNA) where: Base-Base interactions energy: -1058.307 where: short stacking energy: -433.319 Base-Backbone interact. energy: -1.632 local terms energy: -437.562158 where: bonds (distance) C4'-P energy: -80.375 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -90.510 flat angles P-C4'-P energy: -64.058 tors. eta vs tors. theta energy: -123.847 Dist. restrs. and SS energy: 11.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1445.144602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.144602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.661403 (E_RNA) where: Base-Base interactions energy: -1046.590 where: short stacking energy: -413.976 Base-Backbone interact. energy: -1.537 local terms energy: -407.534465 where: bonds (distance) C4'-P energy: -76.451 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -94.246 flat angles P-C4'-P energy: -53.955 tors. eta vs tors. theta energy: -108.693 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1465.990314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.990314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.721648 (E_RNA) where: Base-Base interactions energy: -1059.315 where: short stacking energy: -422.250 Base-Backbone interact. energy: 0.818 local terms energy: -421.224249 where: bonds (distance) C4'-P energy: -76.161 bonds (distance) P-C4' energy: -77.781 flat angles C4'-P-C4' energy: -95.229 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -113.456 Dist. restrs. and SS energy: 13.731 (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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1371.102536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.102536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.610442 (E_RNA) where: Base-Base interactions energy: -994.621 where: short stacking energy: -383.627 Base-Backbone interact. energy: 0.977 local terms energy: -400.966427 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -81.803 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -116.441 Dist. restrs. and SS energy: 23.508 (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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1299.412585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.412585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.800947 (E_RNA) where: Base-Base interactions energy: -944.279 where: short stacking energy: -387.693 Base-Backbone interact. energy: -0.712 local terms energy: -374.809757 where: bonds (distance) C4'-P energy: -71.412 bonds (distance) P-C4' energy: -81.468 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -100.676 Dist. restrs. and SS energy: 20.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1292.134328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.134328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.333003 (E_RNA) where: Base-Base interactions energy: -924.953 where: short stacking energy: -367.700 Base-Backbone interact. energy: -1.069 local terms energy: -376.311534 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -84.906 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -99.827 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1195.635979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.635979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.752640 (E_RNA) where: Base-Base interactions energy: -873.030 where: short stacking energy: -347.665 Base-Backbone interact. energy: -0.347 local terms energy: -342.375728 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -81.873 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -92.235 Dist. restrs. and SS energy: 20.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1601.963886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.963886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.511915 (E_RNA) where: Base-Base interactions energy: -1195.580 where: short stacking energy: -473.004 Base-Backbone interact. energy: -1.216 local terms energy: -415.715950 where: bonds (distance) C4'-P energy: -75.585 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -94.494 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -126.699 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1595.426760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.426760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.890259 (E_RNA) where: Base-Base interactions energy: -1152.442 where: short stacking energy: -457.003 Base-Backbone interact. energy: -0.671 local terms energy: -454.777507 where: bonds (distance) C4'-P energy: -83.449 bonds (distance) P-C4' energy: -87.608 flat angles C4'-P-C4' energy: -94.431 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -130.502 Dist. restrs. and SS energy: 12.463 (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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1545.301441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.301441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.331446 (E_RNA) where: Base-Base interactions energy: -1105.893 where: short stacking energy: -467.747 Base-Backbone interact. energy: -0.418 local terms energy: -445.020512 where: bonds (distance) C4'-P energy: -83.191 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -96.711 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -129.853 Dist. restrs. and SS energy: 6.030 (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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1509.020637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.020637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.850222 (E_RNA) where: Base-Base interactions energy: -1083.410 where: short stacking energy: -443.374 Base-Backbone interact. energy: -3.645 local terms energy: -431.794782 where: bonds (distance) C4'-P energy: -74.103 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -93.917 flat angles P-C4'-P energy: -68.892 tors. eta vs tors. theta energy: -128.822 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1467.139180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.139180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.584879 (E_RNA) where: Base-Base interactions energy: -1061.648 where: short stacking energy: -417.499 Base-Backbone interact. energy: -1.538 local terms energy: -413.398931 where: bonds (distance) C4'-P energy: -69.870 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -91.934 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -116.860 Dist. restrs. and SS energy: 9.446 (S_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: 376 Temperature: 1.150000 Total energy: -1462.598269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.598269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.959026 (E_RNA) where: Base-Base interactions energy: -1061.635 where: short stacking energy: -424.933 Base-Backbone interact. energy: -0.309 local terms energy: -412.014428 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -67.464 flat angles C4'-P-C4' energy: -90.808 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -130.498 Dist. restrs. and SS energy: 11.361 (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: 376 Temperature: 1.200000 Total energy: -1362.571520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.571520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.037890 (E_RNA) where: Base-Base interactions energy: -1002.542 where: short stacking energy: -409.372 Base-Backbone interact. energy: -0.014 local terms energy: -390.481355 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -71.968 flat angles C4'-P-C4' energy: -76.307 flat angles P-C4'-P energy: -62.344 tors. eta vs tors. theta energy: -107.930 Dist. restrs. and SS energy: 30.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1313.214232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.214232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.438225 (E_RNA) where: Base-Base interactions energy: -949.858 where: short stacking energy: -400.283 Base-Backbone interact. energy: -3.256 local terms energy: -385.324292 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -77.814 flat angles C4'-P-C4' energy: -81.484 flat angles P-C4'-P energy: -55.857 tors. eta vs tors. theta energy: -113.348 Dist. restrs. and SS energy: 25.224 (S_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: 376 Temperature: 1.300000 Total energy: -1263.945587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.945587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.914099 (E_RNA) where: Base-Base interactions energy: -942.933 where: short stacking energy: -372.359 Base-Backbone interact. energy: -1.330 local terms energy: -341.651039 where: bonds (distance) C4'-P energy: -72.269 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -90.835 Dist. restrs. and SS energy: 21.969 (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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1216.880468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.880468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.979075 (E_RNA) where: Base-Base interactions energy: -877.522 where: short stacking energy: -345.812 Base-Backbone interact. energy: -2.365 local terms energy: -350.092069 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -76.803 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: 13.099 (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: 377 Temperature: 0.900000 Total energy: -1604.690349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.690349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.549294 (E_RNA) where: Base-Base interactions energy: -1134.780 where: short stacking energy: -469.627 Base-Backbone interact. energy: -0.984 local terms energy: -477.784665 where: bonds (distance) C4'-P energy: -90.641 bonds (distance) P-C4' energy: -85.221 flat angles C4'-P-C4' energy: -97.360 flat angles P-C4'-P energy: -68.336 tors. eta vs tors. theta energy: -136.227 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1585.787246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.787246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.089774 (E_RNA) where: Base-Base interactions energy: -1128.374 where: short stacking energy: -471.421 Base-Backbone interact. energy: 0.721 local terms energy: -471.436670 where: bonds (distance) C4'-P energy: -89.450 bonds (distance) P-C4' energy: -89.622 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -59.734 tors. eta vs tors. theta energy: -135.836 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1531.635424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.635424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.437250 (E_RNA) where: Base-Base interactions energy: -1100.543 where: short stacking energy: -449.493 Base-Backbone interact. energy: -1.313 local terms energy: -439.581536 where: bonds (distance) C4'-P energy: -76.440 bonds (distance) P-C4' energy: -81.329 flat angles C4'-P-C4' energy: -90.127 flat angles P-C4'-P energy: -60.018 tors. eta vs tors. theta energy: -131.667 Dist. restrs. and SS energy: 9.802 (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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1497.593920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.593920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.541468 (E_RNA) where: Base-Base interactions energy: -1072.632 where: short stacking energy: -444.682 Base-Backbone interact. energy: -2.830 local terms energy: -442.079747 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -80.691 flat angles C4'-P-C4' energy: -93.023 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -131.757 Dist. restrs. and SS energy: 19.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1479.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.958192 (E_RNA) where: Base-Base interactions energy: -1053.674 where: short stacking energy: -421.360 Base-Backbone interact. energy: -2.756 local terms energy: -434.528876 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -94.204 flat angles P-C4'-P energy: -65.762 tors. eta vs tors. theta energy: -119.306 Dist. restrs. and SS energy: 11.829 (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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1458.841532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.841532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.919520 (E_RNA) where: Base-Base interactions energy: -1050.124 where: short stacking energy: -415.271 Base-Backbone interact. energy: -1.373 local terms energy: -428.422554 where: bonds (distance) C4'-P energy: -77.032 bonds (distance) P-C4' energy: -81.811 flat angles C4'-P-C4' energy: -89.995 flat angles P-C4'-P energy: -63.790 tors. eta vs tors. theta energy: -115.795 Dist. restrs. and SS energy: 21.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1352.578145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.578145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.352340 (E_RNA) where: Base-Base interactions energy: -1003.034 where: short stacking energy: -380.956 Base-Backbone interact. energy: -2.452 local terms energy: -378.865649 where: bonds (distance) C4'-P energy: -67.182 bonds (distance) P-C4' energy: -72.781 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -107.373 Dist. restrs. and SS energy: 31.774 (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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1308.748328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.748328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.185847 (E_RNA) where: Base-Base interactions energy: -939.263 where: short stacking energy: -379.016 Base-Backbone interact. energy: 0.293 local terms energy: -394.216178 where: bonds (distance) C4'-P energy: -74.267 bonds (distance) P-C4' energy: -74.631 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -55.536 tors. eta vs tors. theta energy: -105.690 Dist. restrs. and SS energy: 24.438 (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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1232.659979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.659979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.276507 (E_RNA) where: Base-Base interactions energy: -907.349 where: short stacking energy: -361.899 Base-Backbone interact. energy: -0.622 local terms energy: -343.305417 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -75.364 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -86.559 Dist. restrs. and SS energy: 18.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1200.566562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.566562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.139176 (E_RNA) where: Base-Base interactions energy: -866.688 where: short stacking energy: -332.404 Base-Backbone interact. energy: -0.757 local terms energy: -348.693865 where: bonds (distance) C4'-P energy: -73.271 bonds (distance) P-C4' energy: -71.730 flat angles C4'-P-C4' energy: -77.133 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -89.759 Dist. restrs. and SS energy: 15.573 (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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1612.782358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.782358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.205345 (E_RNA) where: Base-Base interactions energy: -1151.624 where: short stacking energy: -472.346 Base-Backbone interact. energy: -1.827 local terms energy: -469.754724 where: bonds (distance) C4'-P energy: -78.124 bonds (distance) P-C4' energy: -94.634 flat angles C4'-P-C4' energy: -99.740 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -136.428 Dist. restrs. and SS energy: 10.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1577.629260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.629260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.950756 (E_RNA) where: Base-Base interactions energy: -1139.026 where: short stacking energy: -463.935 Base-Backbone interact. energy: 1.585 local terms energy: -443.509758 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -76.375 flat angles C4'-P-C4' energy: -97.318 flat angles P-C4'-P energy: -66.911 tors. eta vs tors. theta energy: -131.586 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1528.270816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.270816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.572722 (E_RNA) where: Base-Base interactions energy: -1081.944 where: short stacking energy: -448.902 Base-Backbone interact. energy: 0.328 local terms energy: -452.956030 where: bonds (distance) C4'-P energy: -79.223 bonds (distance) P-C4' energy: -90.897 flat angles C4'-P-C4' energy: -93.173 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -132.004 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: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1523.132946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.132946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.614756 (E_RNA) where: Base-Base interactions energy: -1090.679 where: short stacking energy: -450.128 Base-Backbone interact. energy: -0.188 local terms energy: -445.748091 where: bonds (distance) C4'-P energy: -80.498 bonds (distance) P-C4' energy: -77.749 flat angles C4'-P-C4' energy: -96.965 flat angles P-C4'-P energy: -59.958 tors. eta vs tors. theta energy: -130.578 Dist. restrs. and SS energy: 13.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1459.381989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.381989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.547268 (E_RNA) where: Base-Base interactions energy: -1061.338 where: short stacking energy: -438.620 Base-Backbone interact. energy: -1.231 local terms energy: -405.978117 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -121.631 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1448.667640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.667640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.684900 (E_RNA) where: Base-Base interactions energy: -1065.098 where: short stacking energy: -410.601 Base-Backbone interact. energy: -2.039 local terms energy: -394.548068 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -84.395 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -117.304 Dist. restrs. and SS energy: 13.017 (S_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: 378 Temperature: 1.200000 Total energy: -1340.063338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.063338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.375677 (E_RNA) where: Base-Base interactions energy: -995.251 where: short stacking energy: -380.634 Base-Backbone interact. energy: 3.476 local terms energy: -360.601430 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -77.535 flat angles C4'-P-C4' energy: -84.267 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -91.962 Dist. restrs. and SS energy: 12.312 (S_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: -1317.050823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.050823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.150457 (E_RNA) where: Base-Base interactions energy: -960.033 where: short stacking energy: -402.665 Base-Backbone interact. energy: -0.911 local terms energy: -376.206122 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -81.959 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -110.849 Dist. restrs. and SS energy: 20.100 (S_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: 378 Temperature: 1.300000 Total energy: -1267.644901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.644901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.617666 (E_RNA) where: Base-Base interactions energy: -927.393 where: short stacking energy: -370.943 Base-Backbone interact. energy: -1.473 local terms energy: -355.752198 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -109.841 Dist. restrs. and SS energy: 16.973 (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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1186.966142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.966142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.961811 (E_RNA) where: Base-Base interactions energy: -882.464 where: short stacking energy: -347.887 Base-Backbone interact. energy: -2.085 local terms energy: -322.413230 where: bonds (distance) C4'-P energy: -67.632 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -73.641 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -84.295 Dist. restrs. and SS energy: 19.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1604.051253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.051253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.485613 (E_RNA) where: Base-Base interactions energy: -1154.205 where: short stacking energy: -478.911 Base-Backbone interact. energy: -0.975 local terms energy: -459.305283 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -79.732 flat angles C4'-P-C4' energy: -98.924 flat angles P-C4'-P energy: -70.044 tors. eta vs tors. theta energy: -133.243 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1588.066726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.066726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.688006 (E_RNA) where: Base-Base interactions energy: -1145.123 where: short stacking energy: -480.056 Base-Backbone interact. energy: -0.425 local terms energy: -450.140155 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -84.529 flat angles C4'-P-C4' energy: -98.614 flat angles P-C4'-P energy: -64.357 tors. eta vs tors. theta energy: -137.799 Dist. restrs. and SS energy: 7.621 (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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1535.372182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.372182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.075798 (E_RNA) where: Base-Base interactions energy: -1095.335 where: short stacking energy: -460.762 Base-Backbone interact. energy: -4.226 local terms energy: -446.515407 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -77.804 flat angles C4'-P-C4' energy: -100.778 flat angles P-C4'-P energy: -68.852 tors. eta vs tors. theta energy: -129.062 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1502.825925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.825925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.338278 (E_RNA) where: Base-Base interactions energy: -1070.459 where: short stacking energy: -436.796 Base-Backbone interact. energy: 0.568 local terms energy: -441.446734 where: bonds (distance) C4'-P energy: -79.119 bonds (distance) P-C4' energy: -78.818 flat angles C4'-P-C4' energy: -93.065 flat angles P-C4'-P energy: -67.446 tors. eta vs tors. theta energy: -122.999 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1474.450222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.450222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.504633 (E_RNA) where: Base-Base interactions energy: -1073.167 where: short stacking energy: -438.918 Base-Backbone interact. energy: -1.826 local terms energy: -413.511482 where: bonds (distance) C4'-P energy: -70.195 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -105.603 flat angles P-C4'-P energy: -62.112 tors. eta vs tors. theta energy: -118.080 Dist. restrs. and SS energy: 14.054 (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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1448.945799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.945799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.130752 (E_RNA) where: Base-Base interactions energy: -1062.673 where: short stacking energy: -432.199 Base-Backbone interact. energy: -1.069 local terms energy: -396.387949 where: bonds (distance) C4'-P energy: -86.872 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -85.274 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -124.427 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: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1360.963835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.963835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.067344 (E_RNA) where: Base-Base interactions energy: -1010.820 where: short stacking energy: -409.691 Base-Backbone interact. energy: -1.128 local terms energy: -375.119616 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -75.845 flat angles C4'-P-C4' energy: -75.455 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -113.652 Dist. restrs. and SS energy: 26.104 (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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1310.230485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.230485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.268406 (E_RNA) where: Base-Base interactions energy: -931.907 where: short stacking energy: -371.992 Base-Backbone interact. energy: -0.337 local terms energy: -392.023500 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -79.168 flat angles C4'-P-C4' energy: -92.926 flat angles P-C4'-P energy: -61.659 tors. eta vs tors. theta energy: -103.482 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1299.382709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.382709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.132917 (E_RNA) where: Base-Base interactions energy: -961.949 where: short stacking energy: -380.994 Base-Backbone interact. energy: -0.338 local terms energy: -353.846035 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -100.274 Dist. restrs. and SS energy: 16.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1184.176946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.176946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.358000 (E_RNA) where: Base-Base interactions energy: -863.648 where: short stacking energy: -338.393 Base-Backbone interact. energy: 3.543 local terms energy: -341.252784 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -70.043 flat angles C4'-P-C4' energy: -71.075 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 17.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1611.033604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.033604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.860968 (E_RNA) where: Base-Base interactions energy: -1155.308 where: short stacking energy: -465.647 Base-Backbone interact. energy: -3.348 local terms energy: -464.204420 where: bonds (distance) C4'-P energy: -84.204 bonds (distance) P-C4' energy: -84.670 flat angles C4'-P-C4' energy: -94.828 flat angles P-C4'-P energy: -68.928 tors. eta vs tors. theta energy: -131.574 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1573.732778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.732778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.905827 (E_RNA) where: Base-Base interactions energy: -1114.460 where: short stacking energy: -464.853 Base-Backbone interact. energy: -1.313 local terms energy: -464.133074 where: bonds (distance) C4'-P energy: -85.787 bonds (distance) P-C4' energy: -78.490 flat angles C4'-P-C4' energy: -102.294 flat angles P-C4'-P energy: -68.357 tors. eta vs tors. theta energy: -129.206 Dist. restrs. and SS energy: 6.173 (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: 380 Temperature: 1.000000 Total energy: -1536.725690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.725690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.679526 (E_RNA) where: Base-Base interactions energy: -1091.259 where: short stacking energy: -427.640 Base-Backbone interact. energy: -4.326 local terms energy: -449.094486 where: bonds (distance) C4'-P energy: -75.890 bonds (distance) P-C4' energy: -91.347 flat angles C4'-P-C4' energy: -94.558 flat angles P-C4'-P energy: -67.121 tors. eta vs tors. theta energy: -120.179 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1546.968737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.968737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.599437 (E_RNA) where: Base-Base interactions energy: -1114.964 where: short stacking energy: -453.410 Base-Backbone interact. energy: -0.734 local terms energy: -437.901242 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -88.450 flat angles C4'-P-C4' energy: -94.289 flat angles P-C4'-P energy: -62.164 tors. eta vs tors. theta energy: -121.510 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1488.793488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.793488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.651298 (E_RNA) where: Base-Base interactions energy: -1083.681 where: short stacking energy: -433.603 Base-Backbone interact. energy: -1.196 local terms energy: -411.774333 where: bonds (distance) C4'-P energy: -73.815 bonds (distance) P-C4' energy: -73.085 flat angles C4'-P-C4' energy: -91.890 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -118.164 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: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1454.924629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.924629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.510579 (E_RNA) where: Base-Base interactions energy: -1050.281 where: short stacking energy: -416.900 Base-Backbone interact. energy: 2.944 local terms energy: -424.173255 where: bonds (distance) C4'-P energy: -75.969 bonds (distance) P-C4' energy: -65.236 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -65.384 tors. eta vs tors. theta energy: -118.977 Dist. restrs. and SS energy: 16.586 (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: 380 Temperature: 1.200000 Total energy: -1326.470719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.470719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.338611 (E_RNA) where: Base-Base interactions energy: -954.841 where: short stacking energy: -385.374 Base-Backbone interact. energy: -1.127 local terms energy: -379.370724 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -90.490 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -104.646 Dist. restrs. and SS energy: 8.868 (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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1320.073419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.073419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.234790 (E_RNA) where: Base-Base interactions energy: -965.864 where: short stacking energy: -390.892 Base-Backbone interact. energy: -2.167 local terms energy: -368.203311 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -110.395 Dist. restrs. and SS energy: 16.161 (S_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: 380 Temperature: 1.300000 Total energy: -1267.815374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.815374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.667493 (E_RNA) where: Base-Base interactions energy: -935.825 where: short stacking energy: -381.949 Base-Backbone interact. energy: -1.257 local terms energy: -348.585306 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: 17.852 (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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1185.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.774934 (E_RNA) where: Base-Base interactions energy: -873.144 where: short stacking energy: -349.701 Base-Backbone interact. energy: 2.754 local terms energy: -327.384955 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 12.217 (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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1600.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.437732 (E_RNA) where: Base-Base interactions energy: -1138.696 where: short stacking energy: -460.741 Base-Backbone interact. energy: -1.704 local terms energy: -470.037626 where: bonds (distance) C4'-P energy: -91.723 bonds (distance) P-C4' energy: -86.355 flat angles C4'-P-C4' energy: -95.731 flat angles P-C4'-P energy: -66.675 tors. eta vs tors. theta energy: -129.555 Dist. restrs. and SS energy: 9.945 (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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1591.388984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.388984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.110998 (E_RNA) where: Base-Base interactions energy: -1126.777 where: short stacking energy: -463.590 Base-Backbone interact. energy: -2.001 local terms energy: -471.332815 where: bonds (distance) C4'-P energy: -87.888 bonds (distance) P-C4' energy: -88.073 flat angles C4'-P-C4' energy: -95.648 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -133.964 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1549.030154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.030154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.062092 (E_RNA) where: Base-Base interactions energy: -1113.683 where: short stacking energy: -448.856 Base-Backbone interact. energy: -0.647 local terms energy: -439.731425 where: bonds (distance) C4'-P energy: -74.027 bonds (distance) P-C4' energy: -78.000 flat angles C4'-P-C4' energy: -93.110 flat angles P-C4'-P energy: -68.277 tors. eta vs tors. theta energy: -126.317 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1522.458551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.458551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.695023 (E_RNA) where: Base-Base interactions energy: -1088.370 where: short stacking energy: -443.584 Base-Backbone interact. energy: -2.314 local terms energy: -436.011750 where: bonds (distance) C4'-P energy: -73.274 bonds (distance) P-C4' energy: -78.832 flat angles C4'-P-C4' energy: -92.226 flat angles P-C4'-P energy: -63.705 tors. eta vs tors. theta energy: -127.975 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1480.361526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.361526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.493577 (E_RNA) where: Base-Base interactions energy: -1062.459 where: short stacking energy: -428.064 Base-Backbone interact. energy: -2.887 local terms energy: -425.147653 where: bonds (distance) C4'-P energy: -83.751 bonds (distance) P-C4' energy: -78.336 flat angles C4'-P-C4' energy: -87.026 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -110.812 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1432.580666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.580666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.397798 (E_RNA) where: Base-Base interactions energy: -1059.037 where: short stacking energy: -421.379 Base-Backbone interact. energy: -2.984 local terms energy: -385.376760 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -71.749 flat angles C4'-P-C4' energy: -83.679 flat angles P-C4'-P energy: -52.798 tors. eta vs tors. theta energy: -113.558 Dist. restrs. and SS energy: 14.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1365.097964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.097964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.373053 (E_RNA) where: Base-Base interactions energy: -990.379 where: short stacking energy: -388.482 Base-Backbone interact. energy: 1.863 local terms energy: -388.857936 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -76.619 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -108.574 Dist. restrs. and SS energy: 12.275 (S_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: 381 Temperature: 1.250000 Total energy: -1324.510406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.510406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.586944 (E_RNA) where: Base-Base interactions energy: -984.545 where: short stacking energy: -377.775 Base-Backbone interact. energy: 0.535 local terms energy: -361.577212 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -81.417 flat angles P-C4'-P energy: -68.219 tors. eta vs tors. theta energy: -95.348 Dist. restrs. and SS energy: 21.077 (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: 381 Temperature: 1.300000 Total energy: -1267.203052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.203052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.795089 (E_RNA) where: Base-Base interactions energy: -910.699 where: short stacking energy: -366.062 Base-Backbone interact. energy: -0.472 local terms energy: -374.624371 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -90.957 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: 18.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1201.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.875561 (E_RNA) where: Base-Base interactions energy: -881.290 where: short stacking energy: -338.848 Base-Backbone interact. energy: -0.613 local terms energy: -327.972482 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1616.649753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.649753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.051315 (E_RNA) where: Base-Base interactions energy: -1161.029 where: short stacking energy: -471.609 Base-Backbone interact. energy: -2.578 local terms energy: -461.444514 where: bonds (distance) C4'-P energy: -85.349 bonds (distance) P-C4' energy: -86.655 flat angles C4'-P-C4' energy: -89.401 flat angles P-C4'-P energy: -72.384 tors. eta vs tors. theta energy: -127.656 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1575.322300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.322300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.167276 (E_RNA) where: Base-Base interactions energy: -1124.220 where: short stacking energy: -468.126 Base-Backbone interact. energy: -4.012 local terms energy: -453.935370 where: bonds (distance) C4'-P energy: -84.599 bonds (distance) P-C4' energy: -79.363 flat angles C4'-P-C4' energy: -92.838 flat angles P-C4'-P energy: -63.074 tors. eta vs tors. theta energy: -134.061 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1552.689911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.689911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.018625 (E_RNA) where: Base-Base interactions energy: -1119.715 where: short stacking energy: -450.194 Base-Backbone interact. energy: -3.782 local terms energy: -435.521345 where: bonds (distance) C4'-P energy: -71.976 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -98.361 flat angles P-C4'-P energy: -63.181 tors. eta vs tors. theta energy: -128.070 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1533.256033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.256033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.655581 (E_RNA) where: Base-Base interactions energy: -1118.840 where: short stacking energy: -458.142 Base-Backbone interact. energy: 1.836 local terms energy: -422.652168 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -82.860 flat angles C4'-P-C4' energy: -91.163 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -121.820 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1504.673544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.673544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.284208 (E_RNA) where: Base-Base interactions energy: -1082.618 where: short stacking energy: -442.907 Base-Backbone interact. energy: -0.040 local terms energy: -428.626258 where: bonds (distance) C4'-P energy: -75.841 bonds (distance) P-C4' energy: -81.371 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -121.808 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1441.463172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.463172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.512236 (E_RNA) where: Base-Base interactions energy: -1031.183 where: short stacking energy: -424.313 Base-Backbone interact. energy: -2.544 local terms energy: -423.785568 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -80.673 flat angles C4'-P-C4' energy: -94.164 flat angles P-C4'-P energy: -63.297 tors. eta vs tors. theta energy: -122.005 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1350.946885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.946885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.731009 (E_RNA) where: Base-Base interactions energy: -999.795 where: short stacking energy: -384.137 Base-Backbone interact. energy: -1.705 local terms energy: -365.231188 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -76.773 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -109.110 Dist. restrs. and SS energy: 15.784 (S_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: 382 Temperature: 1.250000 Total energy: -1310.713402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.713402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.391664 (E_RNA) where: Base-Base interactions energy: -969.328 where: short stacking energy: -370.291 Base-Backbone interact. energy: -2.899 local terms energy: -359.164573 where: bonds (distance) C4'-P energy: -77.478 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -82.114 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -84.378 Dist. restrs. and SS energy: 20.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1288.668582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.668582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.683210 (E_RNA) where: Base-Base interactions energy: -935.983 where: short stacking energy: -379.005 Base-Backbone interact. energy: 2.057 local terms energy: -371.757092 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -82.693 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -108.229 Dist. restrs. and SS energy: 17.015 (S_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: -1212.115527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.115527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.494689 (E_RNA) where: Base-Base interactions energy: -882.216 where: short stacking energy: -344.814 Base-Backbone interact. energy: -2.019 local terms energy: -339.259413 where: bonds (distance) C4'-P energy: -68.218 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -56.905 tors. eta vs tors. theta energy: -85.253 Dist. restrs. and SS energy: 11.379 (S_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: -1618.477970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.477970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.333909 (E_RNA) where: Base-Base interactions energy: -1168.594 where: short stacking energy: -472.611 Base-Backbone interact. energy: -0.298 local terms energy: -457.441389 where: bonds (distance) C4'-P energy: -79.891 bonds (distance) P-C4' energy: -83.371 flat angles C4'-P-C4' energy: -99.270 flat angles P-C4'-P energy: -70.703 tors. eta vs tors. theta energy: -124.206 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1571.569803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.569803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.477474 (E_RNA) where: Base-Base interactions energy: -1119.511 where: short stacking energy: -462.522 Base-Backbone interact. energy: -1.186 local terms energy: -458.780711 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -90.020 flat angles C4'-P-C4' energy: -87.602 flat angles P-C4'-P energy: -72.173 tors. eta vs tors. theta energy: -132.390 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1563.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.422108 (E_RNA) where: Base-Base interactions energy: -1113.531 where: short stacking energy: -432.435 Base-Backbone interact. energy: 1.405 local terms energy: -458.295397 where: bonds (distance) C4'-P energy: -72.652 bonds (distance) P-C4' energy: -89.674 flat angles C4'-P-C4' energy: -101.567 flat angles P-C4'-P energy: -67.985 tors. eta vs tors. theta energy: -126.417 Dist. restrs. and SS energy: 7.201 (S_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: 383 Temperature: 1.050000 Total energy: -1507.607665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.607665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.914499 (E_RNA) where: Base-Base interactions energy: -1090.726 where: short stacking energy: -439.952 Base-Backbone interact. energy: -0.759 local terms energy: -426.430201 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -90.188 flat angles C4'-P-C4' energy: -89.240 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -122.145 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1504.652140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.652140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.257933 (E_RNA) where: Base-Base interactions energy: -1087.643 where: short stacking energy: -445.678 Base-Backbone interact. energy: 2.950 local terms energy: -424.564493 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -88.155 flat angles C4'-P-C4' energy: -89.188 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -124.099 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1410.153161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.153161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.567447 (E_RNA) where: Base-Base interactions energy: -1039.991 where: short stacking energy: -407.972 Base-Backbone interact. energy: -4.764 local terms energy: -381.813161 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -73.980 flat angles C4'-P-C4' energy: -92.702 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -104.434 Dist. restrs. and SS energy: 16.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1404.999070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.999070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.259221 (E_RNA) where: Base-Base interactions energy: -1032.177 where: short stacking energy: -413.105 Base-Backbone interact. energy: -1.831 local terms energy: -383.251056 where: bonds (distance) C4'-P energy: -71.735 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -87.883 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -113.210 Dist. restrs. and SS energy: 12.260 (S_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: 383 Temperature: 1.250000 Total energy: -1312.672662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.672662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.325516 (E_RNA) where: Base-Base interactions energy: -957.276 where: short stacking energy: -384.180 Base-Backbone interact. energy: 0.233 local terms energy: -368.283082 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -90.953 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -110.761 Dist. restrs. and SS energy: 12.653 (S_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: 383 Temperature: 1.300000 Total energy: -1311.369349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.369349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.030931 (E_RNA) where: Base-Base interactions energy: -962.037 where: short stacking energy: -377.005 Base-Backbone interact. energy: -3.752 local terms energy: -359.242807 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -66.261 flat angles C4'-P-C4' energy: -78.929 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -106.033 Dist. restrs. and SS energy: 13.662 (S_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: -1187.054256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.054256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.640841 (E_RNA) where: Base-Base interactions energy: -848.835 where: short stacking energy: -336.179 Base-Backbone interact. energy: -2.076 local terms energy: -347.730299 where: bonds (distance) C4'-P energy: -70.232 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -92.442 Dist. restrs. and SS energy: 11.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1618.996330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.996330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.378890 (E_RNA) where: Base-Base interactions energy: -1161.038 where: short stacking energy: -474.656 Base-Backbone interact. energy: -2.180 local terms energy: -465.160918 where: bonds (distance) C4'-P energy: -81.039 bonds (distance) P-C4' energy: -82.976 flat angles C4'-P-C4' energy: -94.707 flat angles P-C4'-P energy: -69.502 tors. eta vs tors. theta energy: -136.936 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1569.082774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.082774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.433830 (E_RNA) where: Base-Base interactions energy: -1124.895 where: short stacking energy: -462.811 Base-Backbone interact. energy: -1.644 local terms energy: -454.895387 where: bonds (distance) C4'-P energy: -77.025 bonds (distance) P-C4' energy: -87.789 flat angles C4'-P-C4' energy: -98.385 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -134.317 Dist. restrs. and SS energy: 12.351 (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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1556.992155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.992155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.350239 (E_RNA) where: Base-Base interactions energy: -1119.043 where: short stacking energy: -455.243 Base-Backbone interact. energy: -0.086 local terms energy: -445.221511 where: bonds (distance) C4'-P energy: -77.459 bonds (distance) P-C4' energy: -80.560 flat angles C4'-P-C4' energy: -89.049 flat angles P-C4'-P energy: -68.028 tors. eta vs tors. theta energy: -130.126 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1502.938782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.938782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.889243 (E_RNA) where: Base-Base interactions energy: -1081.345 where: short stacking energy: -448.330 Base-Backbone interact. energy: -1.237 local terms energy: -430.307493 where: bonds (distance) C4'-P energy: -78.832 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -90.348 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -125.260 Dist. restrs. and SS energy: 9.950 (S_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: 384 Temperature: 1.100000 Total energy: -1496.511055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.511055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.615130 (E_RNA) where: Base-Base interactions energy: -1054.253 where: short stacking energy: -425.761 Base-Backbone interact. energy: -2.209 local terms energy: -446.153488 where: bonds (distance) C4'-P energy: -88.363 bonds (distance) P-C4' energy: -75.515 flat angles C4'-P-C4' energy: -93.635 flat angles P-C4'-P energy: -69.963 tors. eta vs tors. theta energy: -118.677 Dist. restrs. and SS energy: 6.104 (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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1412.115310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.115310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.387071 (E_RNA) where: Base-Base interactions energy: -1029.287 where: short stacking energy: -426.186 Base-Backbone interact. energy: 3.461 local terms energy: -399.561193 where: bonds (distance) C4'-P energy: -74.253 bonds (distance) P-C4' energy: -73.323 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -114.422 Dist. restrs. and SS energy: 13.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1379.948700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.948700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.667111 (E_RNA) where: Base-Base interactions energy: -1007.724 where: short stacking energy: -413.963 Base-Backbone interact. energy: 0.830 local terms energy: -382.773014 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -114.158 Dist. restrs. and SS energy: 9.718 (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: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1300.391553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.391553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.463664 (E_RNA) where: Base-Base interactions energy: -957.459 where: short stacking energy: -397.919 Base-Backbone interact. energy: -1.744 local terms energy: -362.260724 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -69.987 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -114.983 Dist. restrs. and SS energy: 21.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1267.430617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.430617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.385286 (E_RNA) where: Base-Base interactions energy: -924.785 where: short stacking energy: -345.488 Base-Backbone interact. energy: 2.684 local terms energy: -361.284767 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -81.082 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -95.384 Dist. restrs. and SS energy: 15.955 (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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1198.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.639820 (E_RNA) where: Base-Base interactions energy: -876.314 where: short stacking energy: -342.474 Base-Backbone interact. energy: 4.311 local terms energy: -337.637061 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -93.831 Dist. restrs. and SS energy: 11.524 (S_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: -1597.736060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.736060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.789848 (E_RNA) where: Base-Base interactions energy: -1117.450 where: short stacking energy: -465.672 Base-Backbone interact. energy: -1.101 local terms energy: -489.238960 where: bonds (distance) C4'-P energy: -89.250 bonds (distance) P-C4' energy: -89.975 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -76.417 tors. eta vs tors. theta energy: -135.914 Dist. restrs. and SS energy: 10.054 (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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1588.982501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.982501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.949228 (E_RNA) where: Base-Base interactions energy: -1130.126 where: short stacking energy: -477.367 Base-Backbone interact. energy: -2.516 local terms energy: -463.307626 where: bonds (distance) C4'-P energy: -88.178 bonds (distance) P-C4' energy: -78.682 flat angles C4'-P-C4' energy: -95.719 flat angles P-C4'-P energy: -73.245 tors. eta vs tors. theta energy: -127.484 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1551.309212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.309212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.313186 (E_RNA) where: Base-Base interactions energy: -1137.732 where: short stacking energy: -458.120 Base-Backbone interact. energy: 1.355 local terms energy: -423.936844 where: bonds (distance) C4'-P energy: -71.244 bonds (distance) P-C4' energy: -72.726 flat angles C4'-P-C4' energy: -90.167 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -124.048 Dist. restrs. and SS energy: 9.004 (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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1519.764901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.764901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.989010 (E_RNA) where: Base-Base interactions energy: -1085.615 where: short stacking energy: -446.666 Base-Backbone interact. energy: -1.648 local terms energy: -444.726446 where: bonds (distance) C4'-P energy: -78.491 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -104.260 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: -129.983 Dist. restrs. and SS energy: 12.224 (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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1481.129732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.129732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.986020 (E_RNA) where: Base-Base interactions energy: -1075.245 where: short stacking energy: -420.034 Base-Backbone interact. energy: 1.620 local terms energy: -414.360728 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -87.079 flat angles C4'-P-C4' energy: -95.148 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -112.745 Dist. restrs. and SS energy: 6.856 (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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1406.077448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.077448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.441561 (E_RNA) where: Base-Base interactions energy: -1041.616 where: short stacking energy: -410.976 Base-Backbone interact. energy: 4.498 local terms energy: -379.323922 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -93.765 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -111.959 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1347.338123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.338123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.087324 (E_RNA) where: Base-Base interactions energy: -982.940 where: short stacking energy: -402.310 Base-Backbone interact. energy: 0.484 local terms energy: -383.631363 where: bonds (distance) C4'-P energy: -78.252 bonds (distance) P-C4' energy: -68.962 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -106.148 Dist. restrs. and SS energy: 18.749 (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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1295.544916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.544916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.941953 (E_RNA) where: Base-Base interactions energy: -953.797 where: short stacking energy: -399.377 Base-Backbone interact. energy: -3.192 local terms energy: -361.953144 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -94.228 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -103.009 Dist. restrs. and SS energy: 23.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1286.447417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.447417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.570401 (E_RNA) where: Base-Base interactions energy: -952.281 where: short stacking energy: -371.143 Base-Backbone interact. energy: -0.683 local terms energy: -357.607147 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -89.754 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -99.472 Dist. restrs. and SS energy: 24.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1178.416551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.416551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.062550 (E_RNA) where: Base-Base interactions energy: -871.127 where: short stacking energy: -327.737 Base-Backbone interact. energy: 0.501 local terms energy: -325.436744 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -90.631 Dist. restrs. and SS energy: 17.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1616.920093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.920093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.679480 (E_RNA) where: Base-Base interactions energy: -1159.306 where: short stacking energy: -469.242 Base-Backbone interact. energy: -0.827 local terms energy: -467.546370 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -89.501 flat angles C4'-P-C4' energy: -101.789 flat angles P-C4'-P energy: -64.990 tors. eta vs tors. theta energy: -130.526 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1567.440158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.440158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.750360 (E_RNA) where: Base-Base interactions energy: -1118.318 where: short stacking energy: -453.864 Base-Backbone interact. energy: 0.905 local terms energy: -453.337190 where: bonds (distance) C4'-P energy: -80.496 bonds (distance) P-C4' energy: -86.907 flat angles C4'-P-C4' energy: -91.046 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -129.325 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1573.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.356388 (E_RNA) where: Base-Base interactions energy: -1129.139 where: short stacking energy: -452.023 Base-Backbone interact. energy: -3.220 local terms energy: -448.997547 where: bonds (distance) C4'-P energy: -74.921 bonds (distance) P-C4' energy: -83.252 flat angles C4'-P-C4' energy: -89.255 flat angles P-C4'-P energy: -68.955 tors. eta vs tors. theta energy: -132.615 Dist. restrs. and SS energy: 8.043 (S_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: 386 Temperature: 1.050000 Total energy: -1488.752235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.752235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.398535 (E_RNA) where: Base-Base interactions energy: -1075.687 where: short stacking energy: -441.054 Base-Backbone interact. energy: -1.434 local terms energy: -429.277429 where: bonds (distance) C4'-P energy: -78.808 bonds (distance) P-C4' energy: -85.205 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -132.038 Dist. restrs. and SS energy: 17.646 (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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1465.760499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.760499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.745685 (E_RNA) where: Base-Base interactions energy: -1068.270 where: short stacking energy: -431.592 Base-Backbone interact. energy: -3.248 local terms energy: -403.228466 where: bonds (distance) C4'-P energy: -75.303 bonds (distance) P-C4' energy: -65.723 flat angles C4'-P-C4' energy: -91.897 flat angles P-C4'-P energy: -57.819 tors. eta vs tors. theta energy: -112.487 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1431.745997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.745997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.714544 (E_RNA) where: Base-Base interactions energy: -1058.830 where: short stacking energy: -422.945 Base-Backbone interact. energy: 1.237 local terms energy: -385.121058 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -85.876 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -112.583 Dist. restrs. and SS energy: 10.969 (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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1385.649227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.649227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.943625 (E_RNA) where: Base-Base interactions energy: -992.768 where: short stacking energy: -414.055 Base-Backbone interact. energy: -1.068 local terms energy: -409.106690 where: bonds (distance) C4'-P energy: -77.189 bonds (distance) P-C4' energy: -76.680 flat angles C4'-P-C4' energy: -90.678 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -119.403 Dist. restrs. and SS energy: 17.294 (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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1316.765220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.765220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.551662 (E_RNA) where: Base-Base interactions energy: -949.268 where: short stacking energy: -373.855 Base-Backbone interact. energy: -2.096 local terms energy: -385.188346 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -79.330 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -107.570 Dist. restrs. and SS energy: 19.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1289.194433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.194433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.398507 (E_RNA) where: Base-Base interactions energy: -952.364 where: short stacking energy: -361.165 Base-Backbone interact. energy: -1.037 local terms energy: -349.997944 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 14.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1191.882787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.882787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.304998 (E_RNA) where: Base-Base interactions energy: -879.668 where: short stacking energy: -352.124 Base-Backbone interact. energy: -2.906 local terms energy: -325.731622 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -88.286 Dist. restrs. and SS energy: 16.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1599.999662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.999662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.818531 (E_RNA) where: Base-Base interactions energy: -1141.864 where: short stacking energy: -443.641 Base-Backbone interact. energy: -3.316 local terms energy: -464.638484 where: bonds (distance) C4'-P energy: -82.225 bonds (distance) P-C4' energy: -95.154 flat angles C4'-P-C4' energy: -96.709 flat angles P-C4'-P energy: -64.873 tors. eta vs tors. theta energy: -125.678 Dist. restrs. and SS energy: 9.819 (S_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: 387 Temperature: 0.950000 Total energy: -1580.703988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.703988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.112809 (E_RNA) where: Base-Base interactions energy: -1136.133 where: short stacking energy: -442.353 Base-Backbone interact. energy: -0.400 local terms energy: -455.579375 where: bonds (distance) C4'-P energy: -89.307 bonds (distance) P-C4' energy: -86.550 flat angles C4'-P-C4' energy: -87.463 flat angles P-C4'-P energy: -68.569 tors. eta vs tors. theta energy: -123.690 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1541.049587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.049587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.721046 (E_RNA) where: Base-Base interactions energy: -1095.499 where: short stacking energy: -455.735 Base-Backbone interact. energy: -0.186 local terms energy: -450.035813 where: bonds (distance) C4'-P energy: -79.256 bonds (distance) P-C4' energy: -80.819 flat angles C4'-P-C4' energy: -97.310 flat angles P-C4'-P energy: -66.829 tors. eta vs tors. theta energy: -125.821 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1475.382290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.382290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.117946 (E_RNA) where: Base-Base interactions energy: -1053.315 where: short stacking energy: -420.384 Base-Backbone interact. energy: -0.759 local terms energy: -436.044470 where: bonds (distance) C4'-P energy: -77.627 bonds (distance) P-C4' energy: -87.228 flat angles C4'-P-C4' energy: -96.528 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -114.181 Dist. restrs. and SS energy: 14.736 (S_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: 387 Temperature: 1.100000 Total energy: -1463.422241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.422241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.002704 (E_RNA) where: Base-Base interactions energy: -1035.313 where: short stacking energy: -406.354 Base-Backbone interact. energy: -2.162 local terms energy: -435.527330 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -89.562 flat angles C4'-P-C4' energy: -95.581 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -117.407 Dist. restrs. and SS energy: 9.580 (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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1403.741324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.741324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.194731 (E_RNA) where: Base-Base interactions energy: -1017.132 where: short stacking energy: -411.191 Base-Backbone interact. energy: -2.609 local terms energy: -406.453735 where: bonds (distance) C4'-P energy: -73.886 bonds (distance) P-C4' energy: -80.347 flat angles C4'-P-C4' energy: -89.473 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: 22.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1416.684021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.684021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.337678 (E_RNA) where: Base-Base interactions energy: -1023.720 where: short stacking energy: -405.152 Base-Backbone interact. energy: -1.998 local terms energy: -402.619980 where: bonds (distance) C4'-P energy: -81.795 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -87.856 flat angles P-C4'-P energy: -57.912 tors. eta vs tors. theta energy: -109.065 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1342.234424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.234424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.326171 (E_RNA) where: Base-Base interactions energy: -980.193 where: short stacking energy: -394.575 Base-Backbone interact. energy: 2.856 local terms energy: -390.989378 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -77.269 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -117.277 Dist. restrs. and SS energy: 26.092 (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: 387 Temperature: 1.300000 Total energy: -1276.927091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.927091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.344469 (E_RNA) where: Base-Base interactions energy: -974.338 where: short stacking energy: -386.304 Base-Backbone interact. energy: 1.681 local terms energy: -326.687631 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -82.574 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -99.741 Dist. restrs. and SS energy: 22.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1210.520096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.832338 (E_RNA) where: Base-Base interactions energy: -881.701 where: short stacking energy: -338.986 Base-Backbone interact. energy: 0.165 local terms energy: -340.296184 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -81.115 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -85.844 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1613.157340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.157340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.225216 (E_RNA) where: Base-Base interactions energy: -1167.339 where: short stacking energy: -477.866 Base-Backbone interact. energy: -3.407 local terms energy: -450.479061 where: bonds (distance) C4'-P energy: -85.517 bonds (distance) P-C4' energy: -79.758 flat angles C4'-P-C4' energy: -89.494 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -135.758 Dist. restrs. and SS energy: 8.068 (S_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: 388 Temperature: 0.950000 Total energy: -1548.162508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.162508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.141529 (E_RNA) where: Base-Base interactions energy: -1114.306 where: short stacking energy: -445.581 Base-Backbone interact. energy: -2.867 local terms energy: -443.969295 where: bonds (distance) C4'-P energy: -76.334 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -101.407 flat angles P-C4'-P energy: -71.821 tors. eta vs tors. theta energy: -119.803 Dist. restrs. and SS energy: 12.979 (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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1548.123061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.123061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.796500 (E_RNA) where: Base-Base interactions energy: -1113.212 where: short stacking energy: -452.622 Base-Backbone interact. energy: -1.467 local terms energy: -437.116807 where: bonds (distance) C4'-P energy: -74.742 bonds (distance) P-C4' energy: -74.862 flat angles C4'-P-C4' energy: -95.958 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -127.487 Dist. restrs. and SS energy: 3.673 (S_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: 388 Temperature: 1.050000 Total energy: -1487.176835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.176835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.373757 (E_RNA) where: Base-Base interactions energy: -1080.385 where: short stacking energy: -438.020 Base-Backbone interact. energy: -1.769 local terms energy: -415.219261 where: bonds (distance) C4'-P energy: -77.561 bonds (distance) P-C4' energy: -78.318 flat angles C4'-P-C4' energy: -86.378 flat angles P-C4'-P energy: -61.934 tors. eta vs tors. theta energy: -111.028 Dist. restrs. and SS energy: 10.197 (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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1465.771390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.771390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.038452 (E_RNA) where: Base-Base interactions energy: -1054.393 where: short stacking energy: -421.910 Base-Backbone interact. energy: -5.438 local terms energy: -422.207859 where: bonds (distance) C4'-P energy: -74.361 bonds (distance) P-C4' energy: -80.520 flat angles C4'-P-C4' energy: -93.729 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -118.167 Dist. restrs. and SS energy: 16.267 (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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1415.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.584943 (E_RNA) where: Base-Base interactions energy: -1010.354 where: short stacking energy: -415.146 Base-Backbone interact. energy: -1.792 local terms energy: -419.438906 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -86.566 flat angles P-C4'-P energy: -66.977 tors. eta vs tors. theta energy: -123.809 Dist. restrs. and SS energy: 15.978 (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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1365.222378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.222378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.941252 (E_RNA) where: Base-Base interactions energy: -990.417 where: short stacking energy: -397.386 Base-Backbone interact. energy: 1.222 local terms energy: -399.746168 where: bonds (distance) C4'-P energy: -75.784 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -57.546 tors. eta vs tors. theta energy: -110.799 Dist. restrs. and SS energy: 23.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1360.426879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.426879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.913954 (E_RNA) where: Base-Base interactions energy: -980.165 where: short stacking energy: -391.419 Base-Backbone interact. energy: -1.107 local terms energy: -393.642276 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -89.539 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -113.375 Dist. restrs. and SS energy: 14.487 (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: 388 Temperature: 1.300000 Total energy: -1240.702766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.702766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.150705 (E_RNA) where: Base-Base interactions energy: -902.112 where: short stacking energy: -363.227 Base-Backbone interact. energy: -0.924 local terms energy: -368.115170 where: bonds (distance) C4'-P energy: -61.635 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -76.117 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -101.879 Dist. restrs. and SS energy: 30.448 (S_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: -1206.293173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.293173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.929612 (E_RNA) where: Base-Base interactions energy: -858.627 where: short stacking energy: -347.550 Base-Backbone interact. energy: -0.653 local terms energy: -368.649911 where: bonds (distance) C4'-P energy: -73.590 bonds (distance) P-C4' energy: -77.867 flat angles C4'-P-C4' energy: -84.978 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -89.360 Dist. restrs. and SS energy: 21.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1622.207989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.207989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.418526 (E_RNA) where: Base-Base interactions energy: -1151.111 where: short stacking energy: -469.393 Base-Backbone interact. energy: -2.668 local terms energy: -474.639072 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -87.512 flat angles C4'-P-C4' energy: -91.610 flat angles P-C4'-P energy: -68.898 tors. eta vs tors. theta energy: -139.281 Dist. restrs. and SS energy: 6.211 (S_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: 389 Temperature: 0.950000 Total energy: -1574.556686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.556686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.524378 (E_RNA) where: Base-Base interactions energy: -1118.429 where: short stacking energy: -466.944 Base-Backbone interact. energy: -1.028 local terms energy: -465.067626 where: bonds (distance) C4'-P energy: -85.874 bonds (distance) P-C4' energy: -84.083 flat angles C4'-P-C4' energy: -99.064 flat angles P-C4'-P energy: -69.626 tors. eta vs tors. theta energy: -126.420 Dist. restrs. and SS energy: 9.968 (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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1547.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.468560 (E_RNA) where: Base-Base interactions energy: -1096.784 where: short stacking energy: -451.561 Base-Backbone interact. energy: -1.016 local terms energy: -455.668619 where: bonds (distance) C4'-P energy: -84.081 bonds (distance) P-C4' energy: -92.236 flat angles C4'-P-C4' energy: -95.083 flat angles P-C4'-P energy: -55.919 tors. eta vs tors. theta energy: -128.349 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1473.226868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.226868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.628145 (E_RNA) where: Base-Base interactions energy: -1073.060 where: short stacking energy: -426.762 Base-Backbone interact. energy: -1.554 local terms energy: -413.013575 where: bonds (distance) C4'-P energy: -72.411 bonds (distance) P-C4' energy: -75.041 flat angles C4'-P-C4' energy: -86.303 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -123.137 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1451.043071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.043071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.096519 (E_RNA) where: Base-Base interactions energy: -1064.622 where: short stacking energy: -432.742 Base-Backbone interact. energy: 0.596 local terms energy: -404.070647 where: bonds (distance) C4'-P energy: -71.170 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -62.560 tors. eta vs tors. theta energy: -119.192 Dist. restrs. and SS energy: 17.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1441.110597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.110597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.531902 (E_RNA) where: Base-Base interactions energy: -1044.211 where: short stacking energy: -421.254 Base-Backbone interact. energy: -3.081 local terms energy: -419.239602 where: bonds (distance) C4'-P energy: -66.048 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -85.468 flat angles P-C4'-P energy: -55.936 tors. eta vs tors. theta energy: -124.969 Dist. restrs. and SS energy: 25.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1399.050636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.050636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.709101 (E_RNA) where: Base-Base interactions energy: -1025.124 where: short stacking energy: -409.083 Base-Backbone interact. energy: -1.619 local terms energy: -389.966473 where: bonds (distance) C4'-P energy: -63.953 bonds (distance) P-C4' energy: -79.328 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -53.830 tors. eta vs tors. theta energy: -106.960 Dist. restrs. and SS energy: 17.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1295.668430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.668430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.136702 (E_RNA) where: Base-Base interactions energy: -958.708 where: short stacking energy: -380.327 Base-Backbone interact. energy: 0.702 local terms energy: -366.131515 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -72.496 flat angles C4'-P-C4' energy: -86.064 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -104.868 Dist. restrs. and SS energy: 28.468 (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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1335.444179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.444179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.785474 (E_RNA) where: Base-Base interactions energy: -981.031 where: short stacking energy: -376.091 Base-Backbone interact. energy: 0.174 local terms energy: -358.929076 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -70.483 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -101.357 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1181.907891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.907891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.042954 (E_RNA) where: Base-Base interactions energy: -871.764 where: short stacking energy: -318.608 Base-Backbone interact. energy: 0.787 local terms energy: -327.066174 where: bonds (distance) C4'-P energy: -64.661 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -81.318 Dist. restrs. and SS energy: 16.135 (S_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: 390 Temperature: 0.900000 Total energy: -1598.232126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.232126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.115066 (E_RNA) where: Base-Base interactions energy: -1155.580 where: short stacking energy: -471.425 Base-Backbone interact. energy: 0.938 local terms energy: -451.473293 where: bonds (distance) C4'-P energy: -91.103 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -95.573 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -129.954 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1594.979606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.979606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.602254 (E_RNA) where: Base-Base interactions energy: -1137.579 where: short stacking energy: -447.252 Base-Backbone interact. energy: -2.894 local terms energy: -462.128986 where: bonds (distance) C4'-P energy: -84.528 bonds (distance) P-C4' energy: -91.403 flat angles C4'-P-C4' energy: -94.203 flat angles P-C4'-P energy: -69.897 tors. eta vs tors. theta energy: -122.099 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1537.727192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.727192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.361545 (E_RNA) where: Base-Base interactions energy: -1097.803 where: short stacking energy: -436.610 Base-Backbone interact. energy: -3.462 local terms energy: -441.096635 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -85.005 flat angles C4'-P-C4' energy: -84.554 flat angles P-C4'-P energy: -65.243 tors. eta vs tors. theta energy: -123.093 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1484.145206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.145206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.020651 (E_RNA) where: Base-Base interactions energy: -1081.601 where: short stacking energy: -424.202 Base-Backbone interact. energy: -4.459 local terms energy: -414.960626 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -98.387 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -119.043 Dist. restrs. and SS energy: 16.875 (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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1446.686597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.686597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.379544 (E_RNA) where: Base-Base interactions energy: -1044.643 where: short stacking energy: -414.308 Base-Backbone interact. energy: 3.211 local terms energy: -425.947973 where: bonds (distance) C4'-P energy: -82.934 bonds (distance) P-C4' energy: -77.233 flat angles C4'-P-C4' energy: -92.432 flat angles P-C4'-P energy: -58.291 tors. eta vs tors. theta energy: -115.058 Dist. restrs. and SS energy: 20.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1396.972201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.972201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.150688 (E_RNA) where: Base-Base interactions energy: -1025.787 where: short stacking energy: -411.215 Base-Backbone interact. energy: 4.645 local terms energy: -392.009312 where: bonds (distance) C4'-P energy: -69.549 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -89.027 flat angles P-C4'-P energy: -58.613 tors. eta vs tors. theta energy: -102.377 Dist. restrs. and SS energy: 16.178 (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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1416.319957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.319957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.879693 (E_RNA) where: Base-Base interactions energy: -1013.861 where: short stacking energy: -413.270 Base-Backbone interact. energy: -1.138 local terms energy: -423.880643 where: bonds (distance) C4'-P energy: -77.141 bonds (distance) P-C4' energy: -74.367 flat angles C4'-P-C4' energy: -90.597 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -120.034 Dist. restrs. and SS energy: 22.560 (S_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: 390 Temperature: 1.250000 Total energy: -1319.209817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.209817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.643708 (E_RNA) where: Base-Base interactions energy: -964.008 where: short stacking energy: -394.802 Base-Backbone interact. energy: -1.772 local terms energy: -372.863317 where: bonds (distance) C4'-P energy: -69.826 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -104.432 Dist. restrs. and SS energy: 19.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1282.726153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.726153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.577894 (E_RNA) where: Base-Base interactions energy: -914.785 where: short stacking energy: -368.816 Base-Backbone interact. energy: -1.307 local terms energy: -375.485419 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -99.400 Dist. restrs. and SS energy: 8.852 (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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1197.488594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.488594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.401913 (E_RNA) where: Base-Base interactions energy: -860.921 where: short stacking energy: -354.336 Base-Backbone interact. energy: -0.947 local terms energy: -352.533890 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -70.038 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -57.180 tors. eta vs tors. theta energy: -93.389 Dist. restrs. and SS energy: 16.913 (S_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: 391 Temperature: 0.900000 Total energy: -1609.186842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.186842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.181480 (E_RNA) where: Base-Base interactions energy: -1149.357 where: short stacking energy: -474.149 Base-Backbone interact. energy: -1.367 local terms energy: -467.457408 where: bonds (distance) C4'-P energy: -77.755 bonds (distance) P-C4' energy: -90.815 flat angles C4'-P-C4' energy: -99.178 flat angles P-C4'-P energy: -64.712 tors. eta vs tors. theta energy: -134.998 Dist. restrs. and SS energy: 8.995 (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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1557.452563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.452563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.354930 (E_RNA) where: Base-Base interactions energy: -1120.462 where: short stacking energy: -449.892 Base-Backbone interact. energy: -2.286 local terms energy: -437.606917 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -82.930 flat angles C4'-P-C4' energy: -92.501 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -129.348 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1557.840463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.840463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.269809 (E_RNA) where: Base-Base interactions energy: -1122.952 where: short stacking energy: -453.881 Base-Backbone interact. energy: -0.460 local terms energy: -445.857722 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -86.524 flat angles C4'-P-C4' energy: -104.223 flat angles P-C4'-P energy: -61.504 tors. eta vs tors. theta energy: -122.118 Dist. restrs. and SS energy: 11.429 (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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1496.025676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.025676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.782477 (E_RNA) where: Base-Base interactions energy: -1069.994 where: short stacking energy: -429.548 Base-Backbone interact. energy: -4.657 local terms energy: -440.131688 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -97.477 flat angles P-C4'-P energy: -67.016 tors. eta vs tors. theta energy: -124.068 Dist. restrs. and SS energy: 18.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1437.779346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.779346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.757681 (E_RNA) where: Base-Base interactions energy: -1043.250 where: short stacking energy: -423.754 Base-Backbone interact. energy: -1.614 local terms energy: -407.893231 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -87.867 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -115.651 Dist. restrs. and SS energy: 14.978 (S_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: 391 Temperature: 1.150000 Total energy: -1445.936162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.936162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.246925 (E_RNA) where: Base-Base interactions energy: -1026.366 where: short stacking energy: -421.260 Base-Backbone interact. energy: -1.559 local terms energy: -439.321445 where: bonds (distance) C4'-P energy: -88.887 bonds (distance) P-C4' energy: -73.430 flat angles C4'-P-C4' energy: -93.719 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -121.707 Dist. restrs. and SS energy: 21.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1370.842144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.842144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.671580 (E_RNA) where: Base-Base interactions energy: -998.042 where: short stacking energy: -411.969 Base-Backbone interact. energy: -1.234 local terms energy: -392.395669 where: bonds (distance) C4'-P energy: -73.718 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -105.385 Dist. restrs. and SS energy: 20.829 (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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1294.272237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.272237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.091930 (E_RNA) where: Base-Base interactions energy: -933.518 where: short stacking energy: -370.658 Base-Backbone interact. energy: 1.828 local terms energy: -369.402702 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -71.747 flat angles C4'-P-C4' energy: -84.529 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -92.594 Dist. restrs. and SS energy: 6.820 (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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1282.633196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.633196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.161743 (E_RNA) where: Base-Base interactions energy: -940.022 where: short stacking energy: -363.445 Base-Backbone interact. energy: -1.114 local terms energy: -360.025327 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -81.674 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -104.075 Dist. restrs. and SS energy: 18.529 (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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1208.401553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.401553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.440109 (E_RNA) where: Base-Base interactions energy: -876.994 where: short stacking energy: -328.604 Base-Backbone interact. energy: -1.230 local terms energy: -341.216009 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -86.575 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -80.915 Dist. restrs. and SS energy: 11.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1604.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.253447 (E_RNA) where: Base-Base interactions energy: -1161.833 where: short stacking energy: -489.366 Base-Backbone interact. energy: 1.226 local terms energy: -449.646110 where: bonds (distance) C4'-P energy: -89.719 bonds (distance) P-C4' energy: -77.505 flat angles C4'-P-C4' energy: -91.459 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -135.055 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1586.564292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.564292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.757523 (E_RNA) where: Base-Base interactions energy: -1129.218 where: short stacking energy: -461.631 Base-Backbone interact. energy: -0.521 local terms energy: -464.018033 where: bonds (distance) C4'-P energy: -78.967 bonds (distance) P-C4' energy: -93.135 flat angles C4'-P-C4' energy: -92.606 flat angles P-C4'-P energy: -66.277 tors. eta vs tors. theta energy: -133.033 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1523.126929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.126929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.675825 (E_RNA) where: Base-Base interactions energy: -1120.154 where: short stacking energy: -444.159 Base-Backbone interact. energy: -0.778 local terms energy: -411.743392 where: bonds (distance) C4'-P energy: -76.537 bonds (distance) P-C4' energy: -74.386 flat angles C4'-P-C4' energy: -85.960 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -116.750 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1470.883908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.883908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.319387 (E_RNA) where: Base-Base interactions energy: -1056.799 where: short stacking energy: -412.827 Base-Backbone interact. energy: -2.199 local terms energy: -428.321303 where: bonds (distance) C4'-P energy: -72.951 bonds (distance) P-C4' energy: -83.023 flat angles C4'-P-C4' energy: -94.946 flat angles P-C4'-P energy: -62.795 tors. eta vs tors. theta energy: -114.606 Dist. restrs. and SS energy: 16.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1446.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.887957 (E_RNA) where: Base-Base interactions energy: -1051.087 where: short stacking energy: -428.952 Base-Backbone interact. energy: 2.264 local terms energy: -425.064974 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -76.748 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -124.390 Dist. restrs. and SS energy: 26.913 (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: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1410.737045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.737045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.340032 (E_RNA) where: Base-Base interactions energy: -1034.679 where: short stacking energy: -412.805 Base-Backbone interact. energy: 2.892 local terms energy: -400.552613 where: bonds (distance) C4'-P energy: -65.361 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -90.686 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -114.444 Dist. restrs. and SS energy: 21.603 (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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1367.321762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.321762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.363752 (E_RNA) where: Base-Base interactions energy: -994.107 where: short stacking energy: -383.618 Base-Backbone interact. energy: -2.218 local terms energy: -380.038555 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -79.647 flat angles C4'-P-C4' energy: -88.129 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -101.540 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1343.632068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.632068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.280240 (E_RNA) where: Base-Base interactions energy: -968.751 where: short stacking energy: -396.993 Base-Backbone interact. energy: -0.920 local terms energy: -397.608961 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -73.651 flat angles C4'-P-C4' energy: -92.091 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -104.103 Dist. restrs. and SS energy: 23.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1277.174894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.174894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.791460 (E_RNA) where: Base-Base interactions energy: -932.219 where: short stacking energy: -371.172 Base-Backbone interact. energy: -1.664 local terms energy: -368.908046 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -108.210 Dist. restrs. and SS energy: 25.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1221.827680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.827680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.337534 (E_RNA) where: Base-Base interactions energy: -888.215 where: short stacking energy: -360.971 Base-Backbone interact. energy: -0.942 local terms energy: -349.180491 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -79.384 flat angles C4'-P-C4' energy: -85.671 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 16.510 (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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1581.517292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.517292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.907807 (E_RNA) where: Base-Base interactions energy: -1124.237 where: short stacking energy: -441.585 Base-Backbone interact. energy: -0.418 local terms energy: -465.252536 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -97.316 flat angles C4'-P-C4' energy: -93.308 flat angles P-C4'-P energy: -64.781 tors. eta vs tors. theta energy: -130.673 Dist. restrs. and SS energy: 8.391 (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: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1567.053197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.053197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.923476 (E_RNA) where: Base-Base interactions energy: -1118.808 where: short stacking energy: -456.566 Base-Backbone interact. energy: -2.968 local terms energy: -450.147372 where: bonds (distance) C4'-P energy: -87.071 bonds (distance) P-C4' energy: -83.733 flat angles C4'-P-C4' energy: -90.775 flat angles P-C4'-P energy: -60.003 tors. eta vs tors. theta energy: -128.564 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1536.587696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.587696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.542692 (E_RNA) where: Base-Base interactions energy: -1107.096 where: short stacking energy: -439.909 Base-Backbone interact. energy: -3.037 local terms energy: -431.410258 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -98.652 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -124.059 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1487.543637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.543637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.704642 (E_RNA) where: Base-Base interactions energy: -1069.866 where: short stacking energy: -429.784 Base-Backbone interact. energy: -2.207 local terms energy: -435.631785 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -71.135 flat angles C4'-P-C4' energy: -94.437 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -119.037 Dist. restrs. and SS energy: 20.161 (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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1465.780027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.780027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.875384 (E_RNA) where: Base-Base interactions energy: -1058.982 where: short stacking energy: -434.408 Base-Backbone interact. energy: 1.531 local terms energy: -425.424582 where: bonds (distance) C4'-P energy: -68.165 bonds (distance) P-C4' energy: -78.087 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -66.847 tors. eta vs tors. theta energy: -124.556 Dist. restrs. and SS energy: 17.095 (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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1375.146685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.146685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.905751 (E_RNA) where: Base-Base interactions energy: -1003.990 where: short stacking energy: -402.919 Base-Backbone interact. energy: -0.088 local terms energy: -387.828013 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -70.615 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -113.626 Dist. restrs. and SS energy: 16.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1380.067360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.067360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.300245 (E_RNA) where: Base-Base interactions energy: -1000.600 where: short stacking energy: -421.323 Base-Backbone interact. energy: -1.184 local terms energy: -400.516217 where: bonds (distance) C4'-P energy: -79.504 bonds (distance) P-C4' energy: -75.506 flat angles C4'-P-C4' energy: -74.264 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -110.930 Dist. restrs. and SS energy: 22.233 (S_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: 393 Temperature: 1.250000 Total energy: -1345.031053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.031053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.230671 (E_RNA) where: Base-Base interactions energy: -985.550 where: short stacking energy: -379.590 Base-Backbone interact. energy: -0.998 local terms energy: -376.682325 where: bonds (distance) C4'-P energy: -73.402 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -103.221 Dist. restrs. and SS energy: 18.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1308.862049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.862049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.565807 (E_RNA) where: Base-Base interactions energy: -982.254 where: short stacking energy: -381.969 Base-Backbone interact. energy: 2.976 local terms energy: -345.288196 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -98.660 Dist. restrs. and SS energy: 15.704 (S_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: -1215.656853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.656853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.270529 (E_RNA) where: Base-Base interactions energy: -898.269 where: short stacking energy: -355.750 Base-Backbone interact. energy: -0.424 local terms energy: -334.577382 where: bonds (distance) C4'-P energy: -68.160 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -74.691 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -90.024 Dist. restrs. and SS energy: 17.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1609.299227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.299227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.200293 (E_RNA) where: Base-Base interactions energy: -1142.953 where: short stacking energy: -463.161 Base-Backbone interact. energy: -3.241 local terms energy: -466.006050 where: bonds (distance) C4'-P energy: -89.221 bonds (distance) P-C4' energy: -78.835 flat angles C4'-P-C4' energy: -102.792 flat angles P-C4'-P energy: -69.527 tors. eta vs tors. theta energy: -125.631 Dist. restrs. and SS energy: 2.901 (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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1577.312636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.312636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.793595 (E_RNA) where: Base-Base interactions energy: -1138.357 where: short stacking energy: -450.243 Base-Backbone interact. energy: -0.680 local terms energy: -445.756065 where: bonds (distance) C4'-P energy: -80.551 bonds (distance) P-C4' energy: -87.703 flat angles C4'-P-C4' energy: -95.398 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -125.395 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1524.943892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.943892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.136961 (E_RNA) where: Base-Base interactions energy: -1109.780 where: short stacking energy: -451.784 Base-Backbone interact. energy: -0.675 local terms energy: -435.681435 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -93.033 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -131.636 Dist. restrs. and SS energy: 21.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1534.813035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.813035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.440658 (E_RNA) where: Base-Base interactions energy: -1111.206 where: short stacking energy: -447.914 Base-Backbone interact. energy: -2.054 local terms energy: -436.180588 where: bonds (distance) C4'-P energy: -78.758 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -93.495 flat angles P-C4'-P energy: -59.760 tors. eta vs tors. theta energy: -128.365 Dist. restrs. and SS energy: 14.628 (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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1405.786203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.786203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.515469 (E_RNA) where: Base-Base interactions energy: -1011.969 where: short stacking energy: -376.550 Base-Backbone interact. energy: 1.507 local terms energy: -411.052494 where: bonds (distance) C4'-P energy: -72.685 bonds (distance) P-C4' energy: -68.638 flat angles C4'-P-C4' energy: -96.118 flat angles P-C4'-P energy: -65.731 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 15.729 (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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1439.160444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.160444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.208080 (E_RNA) where: Base-Base interactions energy: -1061.510 where: short stacking energy: -432.735 Base-Backbone interact. energy: -0.201 local terms energy: -394.497550 where: bonds (distance) C4'-P energy: -68.948 bonds (distance) P-C4' energy: -65.788 flat angles C4'-P-C4' energy: -81.149 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -122.227 Dist. restrs. and SS energy: 17.048 (S_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: 394 Temperature: 1.200000 Total energy: -1347.528458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.528458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.302540 (E_RNA) where: Base-Base interactions energy: -975.723 where: short stacking energy: -381.143 Base-Backbone interact. energy: -0.364 local terms energy: -396.215809 where: bonds (distance) C4'-P energy: -71.766 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -84.932 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -116.889 Dist. restrs. and SS energy: 24.774 (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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1301.297620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.297620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.736574 (E_RNA) where: Base-Base interactions energy: -968.632 where: short stacking energy: -386.565 Base-Backbone interact. energy: -3.472 local terms energy: -351.632472 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -84.001 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -109.760 Dist. restrs. and SS energy: 22.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1278.849743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.849743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.311398 (E_RNA) where: Base-Base interactions energy: -918.869 where: short stacking energy: -376.761 Base-Backbone interact. energy: -0.788 local terms energy: -370.653969 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -82.855 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -105.746 Dist. restrs. and SS energy: 11.462 (S_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: 394 Temperature: 1.350000 Total energy: -1224.378994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.378994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.169792 (E_RNA) where: Base-Base interactions energy: -895.641 where: short stacking energy: -352.787 Base-Backbone interact. energy: -3.205 local terms energy: -342.324191 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -99.667 Dist. restrs. and SS energy: 16.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1596.891777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.891777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.335264 (E_RNA) where: Base-Base interactions energy: -1144.674 where: short stacking energy: -451.896 Base-Backbone interact. energy: -1.235 local terms energy: -453.425808 where: bonds (distance) C4'-P energy: -71.039 bonds (distance) P-C4' energy: -85.566 flat angles C4'-P-C4' energy: -97.594 flat angles P-C4'-P energy: -68.499 tors. eta vs tors. theta energy: -130.727 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1560.216311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.216311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.381794 (E_RNA) where: Base-Base interactions energy: -1120.805 where: short stacking energy: -452.666 Base-Backbone interact. energy: -0.334 local terms energy: -447.243180 where: bonds (distance) C4'-P energy: -78.862 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -96.988 flat angles P-C4'-P energy: -70.616 tors. eta vs tors. theta energy: -125.438 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: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1519.982667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.982667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.588268 (E_RNA) where: Base-Base interactions energy: -1104.093 where: short stacking energy: -455.150 Base-Backbone interact. energy: -0.677 local terms energy: -433.818863 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -73.398 flat angles C4'-P-C4' energy: -94.868 flat angles P-C4'-P energy: -72.198 tors. eta vs tors. theta energy: -130.544 Dist. restrs. and SS energy: 18.606 (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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1516.393543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.393543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.457874 (E_RNA) where: Base-Base interactions energy: -1091.612 where: short stacking energy: -443.068 Base-Backbone interact. energy: -2.637 local terms energy: -432.208181 where: bonds (distance) C4'-P energy: -78.827 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -96.224 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -118.950 Dist. restrs. and SS energy: 10.064 (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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1400.024576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.024576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.116024 (E_RNA) where: Base-Base interactions energy: -1052.417 where: short stacking energy: -395.431 Base-Backbone interact. energy: 9.301 local terms energy: -370.999612 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -87.455 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: 14.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1415.037364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.037364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.135719 (E_RNA) where: Base-Base interactions energy: -999.145 where: short stacking energy: -396.833 Base-Backbone interact. energy: -1.135 local terms energy: -431.855608 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -82.946 flat angles C4'-P-C4' energy: -100.172 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -113.665 Dist. restrs. and SS energy: 17.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1368.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.253489 (E_RNA) where: Base-Base interactions energy: -986.939 where: short stacking energy: -407.185 Base-Backbone interact. energy: -1.992 local terms energy: -396.322355 where: bonds (distance) C4'-P energy: -79.333 bonds (distance) P-C4' energy: -77.638 flat angles C4'-P-C4' energy: -80.436 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -109.693 Dist. restrs. and SS energy: 17.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1324.058508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.058508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.356857 (E_RNA) where: Base-Base interactions energy: -966.979 where: short stacking energy: -385.263 Base-Backbone interact. energy: -2.399 local terms energy: -375.978813 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -73.238 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -58.635 tors. eta vs tors. theta energy: -108.030 Dist. restrs. and SS energy: 21.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1306.069485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.069485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.118397 (E_RNA) where: Base-Base interactions energy: -939.882 where: short stacking energy: -364.028 Base-Backbone interact. energy: -1.182 local terms energy: -369.055195 where: bonds (distance) C4'-P energy: -68.365 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -97.952 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1209.235541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.235541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.394540 (E_RNA) where: Base-Base interactions energy: -872.297 where: short stacking energy: -350.908 Base-Backbone interact. energy: -2.012 local terms energy: -358.085147 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -62.574 flat angles C4'-P-C4' energy: -89.278 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -95.705 Dist. restrs. and SS energy: 23.159 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1591.268904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.268904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.574845 (E_RNA) where: Base-Base interactions energy: -1151.977 where: short stacking energy: -455.118 Base-Backbone interact. energy: -0.001 local terms energy: -441.596926 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -95.740 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -127.148 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1562.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.581391 (E_RNA) where: Base-Base interactions energy: -1101.811 where: short stacking energy: -454.787 Base-Backbone interact. energy: -4.905 local terms energy: -463.865556 where: bonds (distance) C4'-P energy: -78.046 bonds (distance) P-C4' energy: -81.890 flat angles C4'-P-C4' energy: -104.440 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -133.428 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1532.554395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.554395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.667035 (E_RNA) where: Base-Base interactions energy: -1096.566 where: short stacking energy: -431.147 Base-Backbone interact. energy: -1.762 local terms energy: -447.339588 where: bonds (distance) C4'-P energy: -86.280 bonds (distance) P-C4' energy: -84.624 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -64.504 tors. eta vs tors. theta energy: -122.081 Dist. restrs. and SS energy: 13.113 (S_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: 396 Temperature: 1.050000 Total energy: -1510.453157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.453157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.078995 (E_RNA) where: Base-Base interactions energy: -1085.371 where: short stacking energy: -442.603 Base-Backbone interact. energy: -1.772 local terms energy: -433.936289 where: bonds (distance) C4'-P energy: -85.375 bonds (distance) P-C4' energy: -78.867 flat angles C4'-P-C4' energy: -93.984 flat angles P-C4'-P energy: -54.208 tors. eta vs tors. theta energy: -121.502 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1411.271714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.867746 (E_RNA) where: Base-Base interactions energy: -1042.385 where: short stacking energy: -404.244 Base-Backbone interact. energy: 6.407 local terms energy: -393.889628 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -81.781 flat angles C4'-P-C4' energy: -87.350 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -101.319 Dist. restrs. and SS energy: 18.596 (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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1397.043841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.043841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.212694 (E_RNA) where: Base-Base interactions energy: -1017.936 where: short stacking energy: -410.405 Base-Backbone interact. energy: -5.314 local terms energy: -391.962717 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -88.525 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -115.723 Dist. restrs. and SS energy: 18.169 (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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1340.131151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.131151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.136195 (E_RNA) where: Base-Base interactions energy: -978.212 where: short stacking energy: -397.027 Base-Backbone interact. energy: 0.048 local terms energy: -384.971652 where: bonds (distance) C4'-P energy: -66.801 bonds (distance) P-C4' energy: -67.406 flat angles C4'-P-C4' energy: -82.049 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -108.046 Dist. restrs. and SS energy: 23.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1328.790061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.790061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.297158 (E_RNA) where: Base-Base interactions energy: -963.195 where: short stacking energy: -408.219 Base-Backbone interact. energy: 4.637 local terms energy: -384.739428 where: bonds (distance) C4'-P energy: -76.383 bonds (distance) P-C4' energy: -66.104 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -105.245 Dist. restrs. and SS energy: 14.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1271.299263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.299263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.201641 (E_RNA) where: Base-Base interactions energy: -925.602 where: short stacking energy: -388.961 Base-Backbone interact. energy: 2.114 local terms energy: -361.714112 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -110.089 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1182.395821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.395821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.640473 (E_RNA) where: Base-Base interactions energy: -881.812 where: short stacking energy: -348.503 Base-Backbone interact. energy: 0.527 local terms energy: -336.355050 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -84.924 Dist. restrs. and SS energy: 35.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1598.943781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.943781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.066398 (E_RNA) where: Base-Base interactions energy: -1159.006 where: short stacking energy: -459.411 Base-Backbone interact. energy: -2.666 local terms energy: -440.394662 where: bonds (distance) C4'-P energy: -80.804 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -92.936 flat angles P-C4'-P energy: -64.271 tors. eta vs tors. theta energy: -127.233 Dist. restrs. and SS energy: 3.123 (S_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: 397 Temperature: 0.950000 Total energy: -1572.972888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.972888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.147804 (E_RNA) where: Base-Base interactions energy: -1128.644 where: short stacking energy: -466.829 Base-Backbone interact. energy: -2.319 local terms energy: -451.184966 where: bonds (distance) C4'-P energy: -80.694 bonds (distance) P-C4' energy: -80.518 flat angles C4'-P-C4' energy: -103.223 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -136.055 Dist. restrs. and SS energy: 9.175 (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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1553.387549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.387549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.714786 (E_RNA) where: Base-Base interactions energy: -1144.704 where: short stacking energy: -443.113 Base-Backbone interact. energy: 2.576 local terms energy: -422.586038 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -86.173 flat angles C4'-P-C4' energy: -99.387 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -115.261 Dist. restrs. and SS energy: 11.327 (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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1529.858199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.858199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.758710 (E_RNA) where: Base-Base interactions energy: -1106.246 where: short stacking energy: -452.482 Base-Backbone interact. energy: -1.748 local terms energy: -436.765106 where: bonds (distance) C4'-P energy: -78.364 bonds (distance) P-C4' energy: -80.713 flat angles C4'-P-C4' energy: -98.380 flat angles P-C4'-P energy: -56.115 tors. eta vs tors. theta energy: -123.193 Dist. restrs. and SS energy: 14.901 (S_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: -1414.803792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.803792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.685154 (E_RNA) where: Base-Base interactions energy: -1026.802 where: short stacking energy: -383.838 Base-Backbone interact. energy: -3.264 local terms energy: -400.619911 where: bonds (distance) C4'-P energy: -83.484 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -87.079 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -107.051 Dist. restrs. and SS energy: 15.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1410.454419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.454419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.235506 (E_RNA) where: Base-Base interactions energy: -1015.758 where: short stacking energy: -405.739 Base-Backbone interact. energy: -0.248 local terms energy: -413.229707 where: bonds (distance) C4'-P energy: -73.588 bonds (distance) P-C4' energy: -68.030 flat angles C4'-P-C4' energy: -92.054 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -120.365 Dist. restrs. and SS energy: 18.781 (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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1354.322491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.322491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.412293 (E_RNA) where: Base-Base interactions energy: -986.438 where: short stacking energy: -382.980 Base-Backbone interact. energy: -2.944 local terms energy: -377.030712 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -80.216 flat angles C4'-P-C4' energy: -80.503 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -110.598 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1286.737165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.737165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.963760 (E_RNA) where: Base-Base interactions energy: -935.372 where: short stacking energy: -379.947 Base-Backbone interact. energy: 1.663 local terms energy: -360.254440 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -72.576 flat angles C4'-P-C4' energy: -81.647 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -91.234 Dist. restrs. and SS energy: 7.227 (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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1278.758081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.758081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.866920 (E_RNA) where: Base-Base interactions energy: -946.240 where: short stacking energy: -387.179 Base-Backbone interact. energy: 0.442 local terms energy: -358.069275 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -69.284 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -102.568 Dist. restrs. and SS energy: 25.109 (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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1186.967561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.967561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.091942 (E_RNA) where: Base-Base interactions energy: -880.768 where: short stacking energy: -337.909 Base-Backbone interact. energy: -1.769 local terms energy: -338.555180 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -80.777 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: 34.124 (S_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: 398 Temperature: 0.900000 Total energy: -1613.363685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.363685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.478477 (E_RNA) where: Base-Base interactions energy: -1146.454 where: short stacking energy: -482.367 Base-Backbone interact. energy: -1.476 local terms energy: -471.547878 where: bonds (distance) C4'-P energy: -91.026 bonds (distance) P-C4' energy: -76.328 flat angles C4'-P-C4' energy: -98.279 flat angles P-C4'-P energy: -66.990 tors. eta vs tors. theta energy: -138.925 Dist. restrs. and SS energy: 6.115 (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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1569.298331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.298331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.264476 (E_RNA) where: Base-Base interactions energy: -1122.217 where: short stacking energy: -424.440 Base-Backbone interact. energy: -1.092 local terms energy: -448.955953 where: bonds (distance) C4'-P energy: -87.713 bonds (distance) P-C4' energy: -86.011 flat angles C4'-P-C4' energy: -97.024 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -117.831 Dist. restrs. and SS energy: 2.966 (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: 398 Temperature: 1.000000 Total energy: -1539.473346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.473346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.827524 (E_RNA) where: Base-Base interactions energy: -1101.560 where: short stacking energy: -450.370 Base-Backbone interact. energy: -0.256 local terms energy: -448.010932 where: bonds (distance) C4'-P energy: -85.506 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -95.600 flat angles P-C4'-P energy: -64.110 tors. eta vs tors. theta energy: -130.117 Dist. restrs. and SS energy: 10.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1497.251346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.251346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.990575 (E_RNA) where: Base-Base interactions energy: -1072.389 where: short stacking energy: -430.466 Base-Backbone interact. energy: -1.058 local terms energy: -438.543566 where: bonds (distance) C4'-P energy: -80.013 bonds (distance) P-C4' energy: -80.759 flat angles C4'-P-C4' energy: -89.277 flat angles P-C4'-P energy: -71.112 tors. eta vs tors. theta energy: -117.382 Dist. restrs. and SS energy: 14.739 (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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1447.360667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.360667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.525427 (E_RNA) where: Base-Base interactions energy: -1064.028 where: short stacking energy: -413.408 Base-Backbone interact. energy: -2.318 local terms energy: -401.179346 where: bonds (distance) C4'-P energy: -77.193 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -89.193 flat angles P-C4'-P energy: -60.698 tors. eta vs tors. theta energy: -104.909 Dist. restrs. and SS energy: 20.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1399.558592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.558592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.324848 (E_RNA) where: Base-Base interactions energy: -1010.972 where: short stacking energy: -404.893 Base-Backbone interact. energy: -1.660 local terms energy: -405.692440 where: bonds (distance) C4'-P energy: -75.655 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -87.243 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -117.811 Dist. restrs. and SS energy: 18.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1362.511221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.511221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.799781 (E_RNA) where: Base-Base interactions energy: -989.128 where: short stacking energy: -404.901 Base-Backbone interact. energy: -3.217 local terms energy: -381.454709 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -109.802 Dist. restrs. and SS energy: 11.289 (S_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: 398 Temperature: 1.250000 Total energy: -1326.697151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.697151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.199633 (E_RNA) where: Base-Base interactions energy: -959.060 where: short stacking energy: -376.954 Base-Backbone interact. energy: -3.070 local terms energy: -389.069377 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -98.544 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -102.504 Dist. restrs. and SS energy: 24.502 (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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1293.341040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.341040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.165318 (E_RNA) where: Base-Base interactions energy: -973.163 where: short stacking energy: -393.911 Base-Backbone interact. energy: 0.814 local terms energy: -347.816966 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -100.608 Dist. restrs. and SS energy: 26.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1205.669653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.669653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.963249 (E_RNA) where: Base-Base interactions energy: -884.781 where: short stacking energy: -373.815 Base-Backbone interact. energy: -3.343 local terms energy: -341.839016 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -65.933 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -96.461 Dist. restrs. and SS energy: 24.294 (S_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: 399 Temperature: 0.900000 Total energy: -1623.759989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.759989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.082383 (E_RNA) where: Base-Base interactions energy: -1166.547 where: short stacking energy: -474.056 Base-Backbone interact. energy: 0.484 local terms energy: -463.019812 where: bonds (distance) C4'-P energy: -85.828 bonds (distance) P-C4' energy: -74.771 flat angles C4'-P-C4' energy: -88.622 flat angles P-C4'-P energy: -74.248 tors. eta vs tors. theta energy: -139.550 Dist. restrs. and SS energy: 5.322 (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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1570.015412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.015412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.745414 (E_RNA) where: Base-Base interactions energy: -1121.820 where: short stacking energy: -432.781 Base-Backbone interact. energy: -0.534 local terms energy: -450.392145 where: bonds (distance) C4'-P energy: -82.455 bonds (distance) P-C4' energy: -87.913 flat angles C4'-P-C4' energy: -97.755 flat angles P-C4'-P energy: -63.767 tors. eta vs tors. theta energy: -118.503 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1532.953133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.953133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.348716 (E_RNA) where: Base-Base interactions energy: -1110.569 where: short stacking energy: -447.037 Base-Backbone interact. energy: -2.833 local terms energy: -426.946672 where: bonds (distance) C4'-P energy: -78.033 bonds (distance) P-C4' energy: -75.694 flat angles C4'-P-C4' energy: -99.892 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -119.365 Dist. restrs. and SS energy: 7.396 (S_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: 399 Temperature: 1.050000 Total energy: -1508.627246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.627246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.045644 (E_RNA) where: Base-Base interactions energy: -1079.837 where: short stacking energy: -434.965 Base-Backbone interact. energy: -1.817 local terms energy: -438.391687 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -79.286 flat angles C4'-P-C4' energy: -94.256 flat angles P-C4'-P energy: -69.524 tors. eta vs tors. theta energy: -128.291 Dist. restrs. and SS energy: 11.418 (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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1460.204329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.204329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.366568 (E_RNA) where: Base-Base interactions energy: -1061.563 where: short stacking energy: -409.982 Base-Backbone interact. energy: 1.548 local terms energy: -417.352179 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -88.223 flat angles P-C4'-P energy: -63.829 tors. eta vs tors. theta energy: -114.184 Dist. restrs. and SS energy: 17.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1413.443198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.443198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.550758 (E_RNA) where: Base-Base interactions energy: -1015.880 where: short stacking energy: -422.744 Base-Backbone interact. energy: 0.782 local terms energy: -408.452465 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -89.657 flat angles P-C4'-P energy: -74.094 tors. eta vs tors. theta energy: -112.357 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1359.337951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.337951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.443768 (E_RNA) where: Base-Base interactions energy: -1003.256 where: short stacking energy: -398.619 Base-Backbone interact. energy: -1.565 local terms energy: -373.622542 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -69.271 flat angles C4'-P-C4' energy: -78.906 flat angles P-C4'-P energy: -47.439 tors. eta vs tors. theta energy: -122.230 Dist. restrs. and SS energy: 19.106 (S_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: 399 Temperature: 1.250000 Total energy: -1331.606790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.999530 (E_RNA) where: Base-Base interactions energy: -982.547 where: short stacking energy: -385.076 Base-Backbone interact. energy: -0.597 local terms energy: -372.855902 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -81.213 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -107.306 Dist. restrs. and SS energy: 24.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1252.515422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.515422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.497729 (E_RNA) where: Base-Base interactions energy: -921.766 where: short stacking energy: -362.082 Base-Backbone interact. energy: 0.638 local terms energy: -356.369786 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -81.888 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -106.667 Dist. restrs. and SS energy: 24.982 (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: 399 Temperature: 1.350000 Total energy: -1201.114559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.114559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.639122 (E_RNA) where: Base-Base interactions energy: -878.839 where: short stacking energy: -351.677 Base-Backbone interact. energy: -2.115 local terms energy: -338.685258 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -82.866 Dist. restrs. and SS energy: 18.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1595.203712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.203712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.653848 (E_RNA) where: Base-Base interactions energy: -1167.802 where: short stacking energy: -464.735 Base-Backbone interact. energy: 1.035 local terms energy: -429.886723 where: bonds (distance) C4'-P energy: -74.468 bonds (distance) P-C4' energy: -83.219 flat angles C4'-P-C4' energy: -90.365 flat angles P-C4'-P energy: -58.657 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1578.178959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.178959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.755907 (E_RNA) where: Base-Base interactions energy: -1124.979 where: short stacking energy: -449.041 Base-Backbone interact. energy: -1.858 local terms energy: -456.919233 where: bonds (distance) C4'-P energy: -82.378 bonds (distance) P-C4' energy: -79.737 flat angles C4'-P-C4' energy: -96.181 flat angles P-C4'-P energy: -70.067 tors. eta vs tors. theta energy: -128.556 Dist. restrs. and SS energy: 5.577 (S_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: 400 Temperature: 1.000000 Total energy: -1539.265822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.265822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.972231 (E_RNA) where: Base-Base interactions energy: -1113.711 where: short stacking energy: -446.716 Base-Backbone interact. energy: -1.367 local terms energy: -437.894400 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -76.654 flat angles C4'-P-C4' energy: -89.939 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -132.089 Dist. restrs. and SS energy: 13.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1520.056231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.056231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.261645 (E_RNA) where: Base-Base interactions energy: -1108.876 where: short stacking energy: -435.856 Base-Backbone interact. energy: -2.814 local terms energy: -416.571946 where: bonds (distance) C4'-P energy: -78.702 bonds (distance) P-C4' energy: -72.070 flat angles C4'-P-C4' energy: -86.818 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -114.536 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: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1456.376646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.376646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.430760 (E_RNA) where: Base-Base interactions energy: -1065.277 where: short stacking energy: -413.726 Base-Backbone interact. energy: -2.907 local terms energy: -397.247249 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -82.224 flat angles C4'-P-C4' energy: -86.510 flat angles P-C4'-P energy: -57.976 tors. eta vs tors. theta energy: -103.657 Dist. restrs. and SS energy: 9.054 (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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1373.850807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.850807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.877603 (E_RNA) where: Base-Base interactions energy: -993.039 where: short stacking energy: -394.494 Base-Backbone interact. energy: -0.068 local terms energy: -395.770275 where: bonds (distance) C4'-P energy: -79.314 bonds (distance) P-C4' energy: -74.026 flat angles C4'-P-C4' energy: -87.981 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -110.863 Dist. restrs. and SS energy: 15.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1363.034281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.034281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.375924 (E_RNA) where: Base-Base interactions energy: -974.931 where: short stacking energy: -392.747 Base-Backbone interact. energy: -0.693 local terms energy: -410.751192 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -83.556 flat angles C4'-P-C4' energy: -92.489 flat angles P-C4'-P energy: -61.570 tors. eta vs tors. theta energy: -104.709 Dist. restrs. and SS energy: 23.342 (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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1310.331844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.331844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.210173 (E_RNA) where: Base-Base interactions energy: -953.401 where: short stacking energy: -402.471 Base-Backbone interact. energy: -0.705 local terms energy: -383.104458 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -120.571 Dist. restrs. and SS energy: 26.878 (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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1236.921614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.921614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.111306 (E_RNA) where: Base-Base interactions energy: -887.058 where: short stacking energy: -373.070 Base-Backbone interact. energy: -2.039 local terms energy: -372.014453 where: bonds (distance) C4'-P energy: -73.797 bonds (distance) P-C4' energy: -74.698 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -98.113 Dist. restrs. and SS energy: 24.190 (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: 400 Temperature: 1.350000 Total energy: -1218.948935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.948935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.004262 (E_RNA) where: Base-Base interactions energy: -916.656 where: short stacking energy: -355.572 Base-Backbone interact. energy: 1.873 local terms energy: -325.221182 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -99.533 Dist. restrs. and SS energy: 21.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1585.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.641227 (E_RNA) where: Base-Base interactions energy: -1147.016 where: short stacking energy: -453.358 Base-Backbone interact. energy: -2.223 local terms energy: -440.401639 where: bonds (distance) C4'-P energy: -91.355 bonds (distance) P-C4' energy: -85.484 flat angles C4'-P-C4' energy: -81.382 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -125.565 Dist. restrs. and SS energy: 3.910 (S_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: -1560.168671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.168671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.505197 (E_RNA) where: Base-Base interactions energy: -1142.615 where: short stacking energy: -443.786 Base-Backbone interact. energy: -1.648 local terms energy: -423.241784 where: bonds (distance) C4'-P energy: -74.587 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -94.691 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -131.045 Dist. restrs. and SS energy: 7.337 (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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1540.516274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.516274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.644635 (E_RNA) where: Base-Base interactions energy: -1099.898 where: short stacking energy: -460.558 Base-Backbone interact. energy: -1.128 local terms energy: -446.618584 where: bonds (distance) C4'-P energy: -82.715 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -96.430 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -128.836 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1490.136150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.136150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.657023 (E_RNA) where: Base-Base interactions energy: -1060.757 where: short stacking energy: -436.790 Base-Backbone interact. energy: -1.047 local terms energy: -440.853152 where: bonds (distance) C4'-P energy: -79.787 bonds (distance) P-C4' energy: -82.923 flat angles C4'-P-C4' energy: -97.428 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -118.605 Dist. restrs. and SS energy: 12.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1444.674808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.674808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.047064 (E_RNA) where: Base-Base interactions energy: -1064.808 where: short stacking energy: -420.533 Base-Backbone interact. energy: -1.454 local terms energy: -393.785007 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -76.206 flat angles C4'-P-C4' energy: -89.210 flat angles P-C4'-P energy: -64.514 tors. eta vs tors. theta energy: -101.785 Dist. restrs. and SS energy: 15.372 (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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1393.512360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.512360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.002086 (E_RNA) where: Base-Base interactions energy: -1008.536 where: short stacking energy: -432.791 Base-Backbone interact. energy: 2.865 local terms energy: -406.330304 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -79.323 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -125.423 Dist. restrs. and SS energy: 18.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1356.341450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.341450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.043017 (E_RNA) where: Base-Base interactions energy: -999.730 where: short stacking energy: -400.023 Base-Backbone interact. energy: -0.108 local terms energy: -369.204739 where: bonds (distance) C4'-P energy: -68.317 bonds (distance) P-C4' energy: -75.064 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -103.128 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1364.056757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.056757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.941720 (E_RNA) where: Base-Base interactions energy: -997.172 where: short stacking energy: -405.241 Base-Backbone interact. energy: 1.049 local terms energy: -385.818739 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -115.220 Dist. restrs. and SS energy: 17.885 (S_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: -1269.858718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.858718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.145522 (E_RNA) where: Base-Base interactions energy: -914.980 where: short stacking energy: -385.482 Base-Backbone interact. energy: 0.598 local terms energy: -373.763046 where: bonds (distance) C4'-P energy: -68.855 bonds (distance) P-C4' energy: -79.172 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -93.106 Dist. restrs. and SS energy: 18.287 (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: 401 Temperature: 1.350000 Total energy: -1208.754960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.754960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.680055 (E_RNA) where: Base-Base interactions energy: -880.200 where: short stacking energy: -339.540 Base-Backbone interact. energy: -0.716 local terms energy: -348.763968 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -98.310 Dist. restrs. and SS energy: 20.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1603.127539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.127539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.618520 (E_RNA) where: Base-Base interactions energy: -1149.292 where: short stacking energy: -459.790 Base-Backbone interact. energy: -1.200 local terms energy: -455.126651 where: bonds (distance) C4'-P energy: -75.928 bonds (distance) P-C4' energy: -87.276 flat angles C4'-P-C4' energy: -107.639 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -125.904 Dist. restrs. and SS energy: 2.491 (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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1576.270443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.270443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.586027 (E_RNA) where: Base-Base interactions energy: -1135.447 where: short stacking energy: -457.194 Base-Backbone interact. energy: -0.282 local terms energy: -449.856456 where: bonds (distance) C4'-P energy: -74.066 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -97.608 flat angles P-C4'-P energy: -67.720 tors. eta vs tors. theta energy: -125.194 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1548.008730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.008730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.071583 (E_RNA) where: Base-Base interactions energy: -1118.048 where: short stacking energy: -451.330 Base-Backbone interact. energy: 2.041 local terms energy: -440.065011 where: bonds (distance) C4'-P energy: -66.718 bonds (distance) P-C4' energy: -88.496 flat angles C4'-P-C4' energy: -87.925 flat angles P-C4'-P energy: -68.874 tors. eta vs tors. theta energy: -128.052 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. 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: -1473.011734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.011734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.995215 (E_RNA) where: Base-Base interactions energy: -1075.544 where: short stacking energy: -427.132 Base-Backbone interact. energy: 0.107 local terms energy: -409.557776 where: bonds (distance) C4'-P energy: -75.233 bonds (distance) P-C4' energy: -77.680 flat angles C4'-P-C4' energy: -87.306 flat angles P-C4'-P energy: -59.201 tors. eta vs tors. theta energy: -110.138 Dist. restrs. and SS energy: 11.983 (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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1398.087173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.087173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.856517 (E_RNA) where: Base-Base interactions energy: -1023.345 where: short stacking energy: -396.113 Base-Backbone interact. energy: -0.356 local terms energy: -391.155370 where: bonds (distance) C4'-P energy: -73.408 bonds (distance) P-C4' energy: -76.993 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -104.737 Dist. restrs. and SS energy: 16.769 (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: 402 Temperature: 1.150000 Total energy: -1392.857220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.857220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.063284 (E_RNA) where: Base-Base interactions energy: -1018.049 where: short stacking energy: -389.169 Base-Backbone interact. energy: -1.001 local terms energy: -396.013029 where: bonds (distance) C4'-P energy: -72.665 bonds (distance) P-C4' energy: -77.742 flat angles C4'-P-C4' energy: -85.382 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -112.748 Dist. restrs. and SS energy: 22.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1361.853736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.853736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.759465 (E_RNA) where: Base-Base interactions energy: -981.821 where: short stacking energy: -398.094 Base-Backbone interact. energy: 4.357 local terms energy: -395.294689 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -73.794 flat angles C4'-P-C4' energy: -89.286 flat angles P-C4'-P energy: -57.557 tors. eta vs tors. theta energy: -112.038 Dist. restrs. and SS energy: 10.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1327.397691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.397691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.566386 (E_RNA) where: Base-Base interactions energy: -981.367 where: short stacking energy: -381.607 Base-Backbone interact. energy: 2.748 local terms energy: -374.947385 where: bonds (distance) C4'-P energy: -70.726 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -77.496 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -106.933 Dist. restrs. and SS energy: 26.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1244.521961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.521961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.197938 (E_RNA) where: Base-Base interactions energy: -912.132 where: short stacking energy: -374.089 Base-Backbone interact. energy: 1.059 local terms energy: -355.125301 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -72.507 flat angles C4'-P-C4' energy: -81.495 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -98.089 Dist. restrs. and SS energy: 21.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1238.611154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.611154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.721519 (E_RNA) where: Base-Base interactions energy: -896.388 where: short stacking energy: -359.025 Base-Backbone interact. energy: 1.601 local terms energy: -360.934874 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -92.351 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1604.189122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.189122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.801286 (E_RNA) where: Base-Base interactions energy: -1179.879 where: short stacking energy: -449.596 Base-Backbone interact. energy: -2.191 local terms energy: -427.731225 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -101.223 flat angles P-C4'-P energy: -58.850 tors. eta vs tors. theta energy: -117.891 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1561.683168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.683168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.241873 (E_RNA) where: Base-Base interactions energy: -1126.784 where: short stacking energy: -469.653 Base-Backbone interact. energy: -0.745 local terms energy: -445.713151 where: bonds (distance) C4'-P energy: -80.554 bonds (distance) P-C4' energy: -81.766 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -64.012 tors. eta vs tors. theta energy: -123.701 Dist. restrs. and SS energy: 11.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1555.943901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.943901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.103773 (E_RNA) where: Base-Base interactions energy: -1123.978 where: short stacking energy: -470.116 Base-Backbone interact. energy: -0.598 local terms energy: -439.527905 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -96.925 flat angles P-C4'-P energy: -75.753 tors. eta vs tors. theta energy: -127.929 Dist. restrs. and SS energy: 8.160 (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: 403 Temperature: 1.050000 Total energy: -1488.302805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.302805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.452706 (E_RNA) where: Base-Base interactions energy: -1078.069 where: short stacking energy: -433.552 Base-Backbone interact. energy: -2.499 local terms energy: -418.884435 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -72.267 flat angles C4'-P-C4' energy: -93.978 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -118.431 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1440.183632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.183632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.344665 (E_RNA) where: Base-Base interactions energy: -1054.218 where: short stacking energy: -412.221 Base-Backbone interact. energy: -2.208 local terms energy: -394.918971 where: bonds (distance) C4'-P energy: -65.983 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -90.136 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -116.541 Dist. restrs. and SS energy: 11.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1455.931151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.931151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.581360 (E_RNA) where: Base-Base interactions energy: -1049.239 where: short stacking energy: -400.157 Base-Backbone interact. energy: -3.535 local terms energy: -410.807390 where: bonds (distance) C4'-P energy: -75.713 bonds (distance) P-C4' energy: -78.791 flat angles C4'-P-C4' energy: -83.142 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -117.043 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1382.301020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.301020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.332669 (E_RNA) where: Base-Base interactions energy: -982.123 where: short stacking energy: -399.177 Base-Backbone interact. energy: -0.935 local terms energy: -424.274507 where: bonds (distance) C4'-P energy: -80.494 bonds (distance) P-C4' energy: -81.515 flat angles C4'-P-C4' energy: -87.112 flat angles P-C4'-P energy: -62.014 tors. eta vs tors. theta energy: -113.140 Dist. restrs. and SS energy: 25.032 (S_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: 403 Temperature: 1.250000 Total energy: -1292.943037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.943037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.239979 (E_RNA) where: Base-Base interactions energy: -940.259 where: short stacking energy: -393.137 Base-Backbone interact. energy: 4.096 local terms energy: -382.077237 where: bonds (distance) C4'-P energy: -78.420 bonds (distance) P-C4' energy: -73.055 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -107.789 Dist. restrs. and SS energy: 25.297 (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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1245.625534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.625534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.203310 (E_RNA) where: Base-Base interactions energy: -883.243 where: short stacking energy: -355.029 Base-Backbone interact. energy: -2.009 local terms energy: -377.951141 where: bonds (distance) C4'-P energy: -77.690 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -96.594 Dist. restrs. and SS energy: 17.578 (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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1211.879056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.879056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.770653 (E_RNA) where: Base-Base interactions energy: -869.403 where: short stacking energy: -342.817 Base-Backbone interact. energy: 2.619 local terms energy: -357.986997 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -66.111 flat angles C4'-P-C4' energy: -87.281 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -92.862 Dist. restrs. and SS energy: 12.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1599.112898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.658302 (E_RNA) where: Base-Base interactions energy: -1158.430 where: short stacking energy: -457.329 Base-Backbone interact. energy: -0.912 local terms energy: -444.316929 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -85.955 flat angles C4'-P-C4' energy: -91.184 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -126.088 Dist. restrs. and SS energy: 4.545 (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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1590.184228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.184228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.622794 (E_RNA) where: Base-Base interactions energy: -1121.441 where: short stacking energy: -461.555 Base-Backbone interact. energy: -1.451 local terms energy: -475.730583 where: bonds (distance) C4'-P energy: -74.805 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -101.906 flat angles P-C4'-P energy: -75.610 tors. eta vs tors. theta energy: -135.053 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1583.303442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.303442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.969805 (E_RNA) where: Base-Base interactions energy: -1127.037 where: short stacking energy: -457.313 Base-Backbone interact. energy: -0.452 local terms energy: -464.480556 where: bonds (distance) C4'-P energy: -82.098 bonds (distance) P-C4' energy: -78.554 flat angles C4'-P-C4' energy: -105.407 flat angles P-C4'-P energy: -67.175 tors. eta vs tors. theta energy: -131.247 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1521.459694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.459694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.491907 (E_RNA) where: Base-Base interactions energy: -1091.381 where: short stacking energy: -430.958 Base-Backbone interact. energy: -2.033 local terms energy: -437.077731 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -90.609 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -120.700 Dist. restrs. and SS energy: 9.032 (S_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: -1434.631955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.631955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.914497 (E_RNA) where: Base-Base interactions energy: -1039.974 where: short stacking energy: -411.653 Base-Backbone interact. energy: -2.308 local terms energy: -408.632119 where: bonds (distance) C4'-P energy: -80.501 bonds (distance) P-C4' energy: -77.927 flat angles C4'-P-C4' energy: -91.009 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -111.445 Dist. restrs. and SS energy: 16.283 (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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1439.684096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.684096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.290575 (E_RNA) where: Base-Base interactions energy: -1038.468 where: short stacking energy: -408.564 Base-Backbone interact. energy: 1.798 local terms energy: -414.620531 where: bonds (distance) C4'-P energy: -68.744 bonds (distance) P-C4' energy: -79.220 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -64.291 tors. eta vs tors. theta energy: -118.838 Dist. restrs. and SS energy: 11.606 (S_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: -1351.127033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.127033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.428315 (E_RNA) where: Base-Base interactions energy: -984.524 where: short stacking energy: -380.074 Base-Backbone interact. energy: -1.490 local terms energy: -390.415073 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -70.935 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -51.228 tors. eta vs tors. theta energy: -111.528 Dist. restrs. and SS energy: 25.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1256.911997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.911997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.983728 (E_RNA) where: Base-Base interactions energy: -888.459 where: short stacking energy: -359.543 Base-Backbone interact. energy: -2.249 local terms energy: -392.275837 where: bonds (distance) C4'-P energy: -72.524 bonds (distance) P-C4' energy: -91.067 flat angles C4'-P-C4' energy: -78.951 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -103.747 Dist. restrs. and SS energy: 26.072 (S_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: -1236.253073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.253073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.511981 (E_RNA) where: Base-Base interactions energy: -906.890 where: short stacking energy: -354.232 Base-Backbone interact. energy: 1.608 local terms energy: -348.229461 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -76.646 flat angles C4'-P-C4' energy: -84.757 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -88.380 Dist. restrs. and SS energy: 17.259 (S_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: 404 Temperature: 1.350000 Total energy: -1223.342007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.342007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.563448 (E_RNA) where: Base-Base interactions energy: -894.785 where: short stacking energy: -340.798 Base-Backbone interact. energy: -0.810 local terms energy: -347.967660 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: 20.221 (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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1609.010402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.010402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.871086 (E_RNA) where: Base-Base interactions energy: -1159.316 where: short stacking energy: -447.641 Base-Backbone interact. energy: 1.492 local terms energy: -452.047674 where: bonds (distance) C4'-P energy: -79.834 bonds (distance) P-C4' energy: -87.173 flat angles C4'-P-C4' energy: -97.544 flat angles P-C4'-P energy: -63.992 tors. eta vs tors. theta energy: -123.505 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1581.039159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.039159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.847450 (E_RNA) where: Base-Base interactions energy: -1133.547 where: short stacking energy: -470.058 Base-Backbone interact. energy: -0.042 local terms energy: -460.258772 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -82.288 flat angles C4'-P-C4' energy: -91.351 flat angles P-C4'-P energy: -71.346 tors. eta vs tors. theta energy: -140.274 Dist. restrs. and SS energy: 12.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1555.084961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.084961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.425125 (E_RNA) where: Base-Base interactions energy: -1127.684 where: short stacking energy: -453.968 Base-Backbone interact. energy: -1.524 local terms energy: -435.216841 where: bonds (distance) C4'-P energy: -75.663 bonds (distance) P-C4' energy: -83.413 flat angles C4'-P-C4' energy: -93.664 flat angles P-C4'-P energy: -50.076 tors. eta vs tors. theta energy: -132.402 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1502.649739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.649739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.647488 (E_RNA) where: Base-Base interactions energy: -1096.035 where: short stacking energy: -436.764 Base-Backbone interact. energy: -0.863 local terms energy: -417.749965 where: bonds (distance) C4'-P energy: -81.802 bonds (distance) P-C4' energy: -81.171 flat angles C4'-P-C4' energy: -88.713 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -116.520 Dist. restrs. and SS energy: 11.998 (S_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: -1444.551766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.551766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.592960 (E_RNA) where: Base-Base interactions energy: -1053.028 where: short stacking energy: -412.065 Base-Backbone interact. energy: 0.329 local terms energy: -416.893998 where: bonds (distance) C4'-P energy: -66.307 bonds (distance) P-C4' energy: -74.813 flat angles C4'-P-C4' energy: -90.616 flat angles P-C4'-P energy: -62.582 tors. eta vs tors. theta energy: -122.575 Dist. restrs. and SS energy: 25.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1431.897128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.897128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.160188 (E_RNA) where: Base-Base interactions energy: -1026.582 where: short stacking energy: -418.063 Base-Backbone interact. energy: -2.184 local terms energy: -414.393401 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -77.352 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -54.001 tors. eta vs tors. theta energy: -126.716 Dist. restrs. and SS energy: 11.263 (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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1371.215084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.215084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.172252 (E_RNA) where: Base-Base interactions energy: -978.255 where: short stacking energy: -402.267 Base-Backbone interact. energy: -3.773 local terms energy: -414.144446 where: bonds (distance) C4'-P energy: -83.280 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -84.775 flat angles P-C4'-P energy: -63.992 tors. eta vs tors. theta energy: -116.876 Dist. restrs. and SS energy: 24.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1254.529489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.529489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.263643 (E_RNA) where: Base-Base interactions energy: -914.985 where: short stacking energy: -375.713 Base-Backbone interact. energy: -0.300 local terms energy: -362.979517 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -95.536 Dist. restrs. and SS energy: 23.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1226.167183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.167183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.720115 (E_RNA) where: Base-Base interactions energy: -909.398 where: short stacking energy: -375.238 Base-Backbone interact. energy: -3.282 local terms energy: -333.040344 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -106.065 Dist. restrs. and SS energy: 19.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1229.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.988230 (E_RNA) where: Base-Base interactions energy: -893.803 where: short stacking energy: -371.617 Base-Backbone interact. energy: 4.848 local terms energy: -366.033323 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -87.549 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -97.138 Dist. restrs. and SS energy: 25.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1601.511366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.511366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.446020 (E_RNA) where: Base-Base interactions energy: -1150.602 where: short stacking energy: -453.688 Base-Backbone interact. energy: -0.073 local terms energy: -454.771216 where: bonds (distance) C4'-P energy: -80.449 bonds (distance) P-C4' energy: -86.763 flat angles C4'-P-C4' energy: -96.502 flat angles P-C4'-P energy: -67.684 tors. eta vs tors. theta energy: -123.374 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1569.286357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.286357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.011920 (E_RNA) where: Base-Base interactions energy: -1123.975 where: short stacking energy: -463.154 Base-Backbone interact. energy: -1.373 local terms energy: -452.663721 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -87.963 flat angles C4'-P-C4' energy: -97.524 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -128.990 Dist. restrs. and SS energy: 8.726 (S_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: 406 Temperature: 1.000000 Total energy: -1545.627152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.627152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.771731 (E_RNA) where: Base-Base interactions energy: -1106.095 where: short stacking energy: -454.292 Base-Backbone interact. energy: -4.074 local terms energy: -443.602604 where: bonds (distance) C4'-P energy: -79.683 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -100.939 flat angles P-C4'-P energy: -62.711 tors. eta vs tors. theta energy: -125.118 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1492.036854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.428696 (E_RNA) where: Base-Base interactions energy: -1068.015 where: short stacking energy: -428.799 Base-Backbone interact. energy: -1.071 local terms energy: -435.342715 where: bonds (distance) C4'-P energy: -76.413 bonds (distance) P-C4' energy: -81.591 flat angles C4'-P-C4' energy: -96.066 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -120.547 Dist. restrs. and SS energy: 12.392 (S_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: -1477.480474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.480474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.674577 (E_RNA) where: Base-Base interactions energy: -1090.878 where: short stacking energy: -439.902 Base-Backbone interact. energy: -3.304 local terms energy: -399.492467 where: bonds (distance) C4'-P energy: -69.178 bonds (distance) P-C4' energy: -66.712 flat angles C4'-P-C4' energy: -88.662 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -120.613 Dist. restrs. and SS energy: 16.194 (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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1439.180701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.180701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.166813 (E_RNA) where: Base-Base interactions energy: -1038.439 where: short stacking energy: -442.454 Base-Backbone interact. energy: -2.122 local terms energy: -409.605760 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -81.812 flat angles C4'-P-C4' energy: -84.119 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -124.094 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1295.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.025378 (E_RNA) where: Base-Base interactions energy: -936.875 where: short stacking energy: -378.149 Base-Backbone interact. energy: -1.005 local terms energy: -383.145668 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -78.307 flat angles C4'-P-C4' energy: -94.186 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -88.739 Dist. restrs. and SS energy: 25.135 (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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1312.532593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.532593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.185646 (E_RNA) where: Base-Base interactions energy: -966.092 where: short stacking energy: -400.078 Base-Backbone interact. energy: 4.637 local terms energy: -366.730316 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -110.048 Dist. restrs. and SS energy: 15.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1277.322115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.322115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.677294 (E_RNA) where: Base-Base interactions energy: -927.796 where: short stacking energy: -375.523 Base-Backbone interact. energy: -0.466 local terms energy: -373.415761 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -81.607 flat angles P-C4'-P energy: -57.031 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: 24.355 (S_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: 406 Temperature: 1.350000 Total energy: -1179.066973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.066973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.000774 (E_RNA) where: Base-Base interactions energy: -883.969 where: short stacking energy: -342.068 Base-Backbone interact. energy: -0.383 local terms energy: -312.648398 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: 17.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1612.277930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.277930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.272152 (E_RNA) where: Base-Base interactions energy: -1158.023 where: short stacking energy: -460.114 Base-Backbone interact. energy: 3.045 local terms energy: -461.294870 where: bonds (distance) C4'-P energy: -79.748 bonds (distance) P-C4' energy: -91.352 flat angles C4'-P-C4' energy: -96.548 flat angles P-C4'-P energy: -66.059 tors. eta vs tors. theta energy: -127.588 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1574.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.904722 (E_RNA) where: Base-Base interactions energy: -1124.109 where: short stacking energy: -466.643 Base-Backbone interact. energy: -3.011 local terms energy: -453.783804 where: bonds (distance) C4'-P energy: -81.751 bonds (distance) P-C4' energy: -81.645 flat angles C4'-P-C4' energy: -100.764 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -127.558 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1570.746933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.746933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.424771 (E_RNA) where: Base-Base interactions energy: -1123.367 where: short stacking energy: -443.894 Base-Backbone interact. energy: -2.893 local terms energy: -455.163921 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -79.931 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -69.891 tors. eta vs tors. theta energy: -133.771 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1518.558761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.558761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.534228 (E_RNA) where: Base-Base interactions energy: -1094.671 where: short stacking energy: -450.638 Base-Backbone interact. energy: -1.468 local terms energy: -434.395155 where: bonds (distance) C4'-P energy: -70.585 bonds (distance) P-C4' energy: -75.610 flat angles C4'-P-C4' energy: -89.232 flat angles P-C4'-P energy: -73.081 tors. eta vs tors. theta energy: -125.888 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1476.754101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.754101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.271341 (E_RNA) where: Base-Base interactions energy: -1063.674 where: short stacking energy: -437.947 Base-Backbone interact. energy: 6.723 local terms energy: -430.320242 where: bonds (distance) C4'-P energy: -76.997 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -76.840 tors. eta vs tors. theta energy: -116.266 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1446.621410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.621410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.971240 (E_RNA) where: Base-Base interactions energy: -1036.977 where: short stacking energy: -434.724 Base-Backbone interact. energy: -0.079 local terms energy: -420.915195 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -96.864 flat angles P-C4'-P energy: -63.245 tors. eta vs tors. theta energy: -122.389 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1330.050630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.050630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.675066 (E_RNA) where: Base-Base interactions energy: -965.499 where: short stacking energy: -379.559 Base-Backbone interact. energy: 1.426 local terms energy: -384.601962 where: bonds (distance) C4'-P energy: -67.972 bonds (distance) P-C4' energy: -75.095 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: 18.624 (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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1297.196294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.196294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.681802 (E_RNA) where: Base-Base interactions energy: -938.826 where: short stacking energy: -371.459 Base-Backbone interact. energy: -2.968 local terms energy: -368.888087 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -113.703 Dist. restrs. and SS energy: 13.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1244.581614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.581614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.125664 (E_RNA) where: Base-Base interactions energy: -906.406 where: short stacking energy: -359.467 Base-Backbone interact. energy: -1.603 local terms energy: -366.116791 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -92.766 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -92.324 Dist. restrs. and SS energy: 29.544 (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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1237.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.806056 (E_RNA) where: Base-Base interactions energy: -881.362 where: short stacking energy: -347.408 Base-Backbone interact. energy: -1.856 local terms energy: -371.587827 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -78.801 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -100.795 Dist. restrs. and SS energy: 17.507 (S_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: 408 Temperature: 0.900000 Total energy: -1585.573708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.573708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.548905 (E_RNA) where: Base-Base interactions energy: -1130.636 where: short stacking energy: -466.848 Base-Backbone interact. energy: -1.448 local terms energy: -460.464548 where: bonds (distance) C4'-P energy: -76.894 bonds (distance) P-C4' energy: -95.508 flat angles C4'-P-C4' energy: -96.747 flat angles P-C4'-P energy: -60.937 tors. eta vs tors. theta energy: -130.379 Dist. restrs. and SS energy: 6.975 (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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1579.289263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.289263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.658953 (E_RNA) where: Base-Base interactions energy: -1161.765 where: short stacking energy: -452.150 Base-Backbone interact. energy: 2.509 local terms energy: -423.402550 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -94.611 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -127.737 Dist. restrs. and SS energy: 3.370 (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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1531.282195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.282195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.046413 (E_RNA) where: Base-Base interactions energy: -1097.027 where: short stacking energy: -429.590 Base-Backbone interact. energy: -0.451 local terms energy: -446.568184 where: bonds (distance) C4'-P energy: -80.218 bonds (distance) P-C4' energy: -87.385 flat angles C4'-P-C4' energy: -92.756 flat angles P-C4'-P energy: -64.924 tors. eta vs tors. theta energy: -121.285 Dist. restrs. and SS energy: 12.764 (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: 408 Temperature: 1.050000 Total energy: -1561.338506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.338506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.014184 (E_RNA) where: Base-Base interactions energy: -1120.300 where: short stacking energy: -441.214 Base-Backbone interact. energy: -2.572 local terms energy: -443.142037 where: bonds (distance) C4'-P energy: -83.422 bonds (distance) P-C4' energy: -80.823 flat angles C4'-P-C4' energy: -87.053 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -130.820 Dist. restrs. and SS energy: 4.676 (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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1461.859377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.859377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.886568 (E_RNA) where: Base-Base interactions energy: -1053.076 where: short stacking energy: -422.303 Base-Backbone interact. energy: -0.901 local terms energy: -420.909127 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -85.623 flat angles C4'-P-C4' energy: -88.514 flat angles P-C4'-P energy: -60.911 tors. eta vs tors. theta energy: -119.556 Dist. restrs. and SS energy: 13.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1419.743376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.743376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.713421 (E_RNA) where: Base-Base interactions energy: -1035.320 where: short stacking energy: -416.594 Base-Backbone interact. energy: -3.080 local terms energy: -395.312651 where: bonds (distance) C4'-P energy: -74.791 bonds (distance) P-C4' energy: -77.474 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -53.050 tors. eta vs tors. theta energy: -118.389 Dist. restrs. and SS energy: 13.970 (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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1342.766587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.766587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.335199 (E_RNA) where: Base-Base interactions energy: -960.045 where: short stacking energy: -403.668 Base-Backbone interact. energy: -1.792 local terms energy: -395.498159 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -90.741 flat angles P-C4'-P energy: -52.017 tors. eta vs tors. theta energy: -117.259 Dist. restrs. and SS energy: 14.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1252.369970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.369970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.537532 (E_RNA) where: Base-Base interactions energy: -934.319 where: short stacking energy: -385.833 Base-Backbone interact. energy: 0.408 local terms energy: -329.627058 where: bonds (distance) C4'-P energy: -73.653 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: 11.168 (S_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: 408 Temperature: 1.300000 Total energy: -1250.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.995593 (E_RNA) where: Base-Base interactions energy: -904.249 where: short stacking energy: -362.264 Base-Backbone interact. energy: -2.695 local terms energy: -365.051662 where: bonds (distance) C4'-P energy: -80.954 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: 21.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1211.214203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.214203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.310588 (E_RNA) where: Base-Base interactions energy: -896.115 where: short stacking energy: -358.368 Base-Backbone interact. energy: 0.473 local terms energy: -335.668682 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: 20.096 (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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1618.787429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.787429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.800801 (E_RNA) where: Base-Base interactions energy: -1179.926 where: short stacking energy: -481.310 Base-Backbone interact. energy: -2.368 local terms energy: -442.506275 where: bonds (distance) C4'-P energy: -79.460 bonds (distance) P-C4' energy: -77.647 flat angles C4'-P-C4' energy: -92.477 flat angles P-C4'-P energy: -60.780 tors. eta vs tors. theta energy: -132.141 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1574.664836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.664836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.987385 (E_RNA) where: Base-Base interactions energy: -1143.424 where: short stacking energy: -453.181 Base-Backbone interact. energy: 2.506 local terms energy: -443.069573 where: bonds (distance) C4'-P energy: -77.932 bonds (distance) P-C4' energy: -81.415 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -76.705 tors. eta vs tors. theta energy: -122.932 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1550.832960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.832960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.631718 (E_RNA) where: Base-Base interactions energy: -1115.150 where: short stacking energy: -447.854 Base-Backbone interact. energy: -3.606 local terms energy: -437.875822 where: bonds (distance) C4'-P energy: -74.980 bonds (distance) P-C4' energy: -86.117 flat angles C4'-P-C4' energy: -101.074 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -121.644 Dist. restrs. and SS energy: 5.799 (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: 409 Temperature: 1.050000 Total energy: -1516.044077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.044077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.488385 (E_RNA) where: Base-Base interactions energy: -1086.899 where: short stacking energy: -455.729 Base-Backbone interact. energy: -1.278 local terms energy: -438.311612 where: bonds (distance) C4'-P energy: -83.419 bonds (distance) P-C4' energy: -72.780 flat angles C4'-P-C4' energy: -94.184 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -132.358 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1473.750417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.750417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.541883 (E_RNA) where: Base-Base interactions energy: -1040.664 where: short stacking energy: -427.602 Base-Backbone interact. energy: -1.520 local terms energy: -443.358430 where: bonds (distance) C4'-P energy: -83.711 bonds (distance) P-C4' energy: -84.179 flat angles C4'-P-C4' energy: -101.402 flat angles P-C4'-P energy: -58.721 tors. eta vs tors. theta energy: -115.346 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1419.523919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.523919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.826398 (E_RNA) where: Base-Base interactions energy: -1053.192 where: short stacking energy: -426.335 Base-Backbone interact. energy: 7.767 local terms energy: -396.401170 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -69.260 flat angles C4'-P-C4' energy: -91.759 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -125.337 Dist. restrs. and SS energy: 22.302 (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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1351.522981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.522981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.944865 (E_RNA) where: Base-Base interactions energy: -953.542 where: short stacking energy: -384.655 Base-Backbone interact. energy: 0.835 local terms energy: -417.238271 where: bonds (distance) C4'-P energy: -82.431 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -87.831 flat angles P-C4'-P energy: -61.610 tors. eta vs tors. theta energy: -106.491 Dist. restrs. and SS energy: 18.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1277.046322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.046322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.765755 (E_RNA) where: Base-Base interactions energy: -924.841 where: short stacking energy: -347.954 Base-Backbone interact. energy: -1.930 local terms energy: -368.994216 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -100.447 Dist. restrs. and SS energy: 18.719 (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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1234.362892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.362892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.547713 (E_RNA) where: Base-Base interactions energy: -867.972 where: short stacking energy: -355.674 Base-Backbone interact. energy: -1.583 local terms energy: -386.992616 where: bonds (distance) C4'-P energy: -76.609 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -61.325 tors. eta vs tors. theta energy: -101.640 Dist. restrs. and SS energy: 22.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1249.638204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.638204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.993689 (E_RNA) where: Base-Base interactions energy: -934.742 where: short stacking energy: -360.070 Base-Backbone interact. energy: 0.039 local terms energy: -336.291385 where: bonds (distance) C4'-P energy: -61.586 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -85.793 Dist. restrs. and SS energy: 21.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1586.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.646650 (E_RNA) where: Base-Base interactions energy: -1142.988 where: short stacking energy: -463.359 Base-Backbone interact. energy: -2.251 local terms energy: -453.407639 where: bonds (distance) C4'-P energy: -81.803 bonds (distance) P-C4' energy: -88.041 flat angles C4'-P-C4' energy: -93.656 flat angles P-C4'-P energy: -65.956 tors. eta vs tors. theta energy: -123.952 Dist. restrs. and SS energy: 11.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1579.821311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.821311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.380126 (E_RNA) where: Base-Base interactions energy: -1135.357 where: short stacking energy: -450.315 Base-Backbone interact. energy: 0.578 local terms energy: -451.600992 where: bonds (distance) C4'-P energy: -78.615 bonds (distance) P-C4' energy: -87.441 flat angles C4'-P-C4' energy: -97.284 flat angles P-C4'-P energy: -67.143 tors. eta vs tors. theta energy: -121.118 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1558.392780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.802863 (E_RNA) where: Base-Base interactions energy: -1113.135 where: short stacking energy: -454.106 Base-Backbone interact. energy: 0.108 local terms energy: -450.776327 where: bonds (distance) C4'-P energy: -78.963 bonds (distance) P-C4' energy: -78.651 flat angles C4'-P-C4' energy: -100.640 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -131.495 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1499.030360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.030360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.524161 (E_RNA) where: Base-Base interactions energy: -1102.506 where: short stacking energy: -437.757 Base-Backbone interact. energy: -0.895 local terms energy: -401.122873 where: bonds (distance) C4'-P energy: -68.922 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -93.769 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -115.034 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1469.123442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.123442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.692673 (E_RNA) where: Base-Base interactions energy: -1064.546 where: short stacking energy: -415.309 Base-Backbone interact. energy: 4.883 local terms energy: -419.029243 where: bonds (distance) C4'-P energy: -75.588 bonds (distance) P-C4' energy: -76.584 flat angles C4'-P-C4' energy: -95.910 flat angles P-C4'-P energy: -62.723 tors. eta vs tors. theta energy: -108.224 Dist. restrs. and SS energy: 9.569 (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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1462.347480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.347480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.658241 (E_RNA) where: Base-Base interactions energy: -1049.475 where: short stacking energy: -441.335 Base-Backbone interact. energy: -0.154 local terms energy: -424.028485 where: bonds (distance) C4'-P energy: -62.573 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -90.030 flat angles P-C4'-P energy: -66.992 tors. eta vs tors. theta energy: -129.373 Dist. restrs. and SS energy: 11.311 (S_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: 410 Temperature: 1.200000 Total energy: -1309.530542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.530542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.079592 (E_RNA) where: Base-Base interactions energy: -957.594 where: short stacking energy: -366.558 Base-Backbone interact. energy: 1.406 local terms energy: -379.890997 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -80.782 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -95.723 Dist. restrs. and SS energy: 26.549 (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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1292.380821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.380821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.194923 (E_RNA) where: Base-Base interactions energy: -934.617 where: short stacking energy: -378.487 Base-Backbone interact. energy: -0.910 local terms energy: -383.667477 where: bonds (distance) C4'-P energy: -76.430 bonds (distance) P-C4' energy: -73.246 flat angles C4'-P-C4' energy: -81.910 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -112.200 Dist. restrs. and SS energy: 26.814 (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: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1285.201110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.201110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.495825 (E_RNA) where: Base-Base interactions energy: -956.639 where: short stacking energy: -393.210 Base-Backbone interact. energy: -1.852 local terms energy: -353.004105 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -78.412 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -104.975 Dist. restrs. and SS energy: 26.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1215.524165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.524165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.770344 (E_RNA) where: Base-Base interactions energy: -897.345 where: short stacking energy: -368.650 Base-Backbone interact. energy: -0.444 local terms energy: -342.982195 where: bonds (distance) C4'-P energy: -74.598 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -84.047 Dist. restrs. and SS energy: 25.246 (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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1589.570118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.570118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.508218 (E_RNA) where: Base-Base interactions energy: -1153.464 where: short stacking energy: -469.446 Base-Backbone interact. energy: -1.796 local terms energy: -450.248000 where: bonds (distance) C4'-P energy: -84.017 bonds (distance) P-C4' energy: -76.234 flat angles C4'-P-C4' energy: -96.129 flat angles P-C4'-P energy: -64.083 tors. eta vs tors. theta energy: -129.785 Dist. restrs. and SS energy: 15.938 (S_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: 411 Temperature: 0.950000 Total energy: -1578.027385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.027385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.002917 (E_RNA) where: Base-Base interactions energy: -1152.139 where: short stacking energy: -459.910 Base-Backbone interact. energy: 0.682 local terms energy: -433.546232 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -81.051 flat angles C4'-P-C4' energy: -101.038 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -125.189 Dist. restrs. and SS energy: 6.976 (S_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: 411 Temperature: 1.000000 Total energy: -1554.726730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.726730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.107316 (E_RNA) where: Base-Base interactions energy: -1103.380 where: short stacking energy: -464.388 Base-Backbone interact. energy: -1.096 local terms energy: -457.631303 where: bonds (distance) C4'-P energy: -84.206 bonds (distance) P-C4' energy: -83.113 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -62.742 tors. eta vs tors. theta energy: -136.935 Dist. restrs. and SS energy: 7.381 (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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1493.841492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.841492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.840973 (E_RNA) where: Base-Base interactions energy: -1087.750 where: short stacking energy: -446.526 Base-Backbone interact. energy: -0.450 local terms energy: -409.640405 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -91.978 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -122.819 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1456.218365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.218365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.567559 (E_RNA) where: Base-Base interactions energy: -1040.669 where: short stacking energy: -405.568 Base-Backbone interact. energy: -2.375 local terms energy: -423.523899 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -78.521 flat angles C4'-P-C4' energy: -91.298 flat angles P-C4'-P energy: -64.142 tors. eta vs tors. theta energy: -117.701 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1443.118818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.118818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.760105 (E_RNA) where: Base-Base interactions energy: -1058.560 where: short stacking energy: -427.121 Base-Backbone interact. energy: -0.551 local terms energy: -395.649193 where: bonds (distance) C4'-P energy: -80.151 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -83.438 flat angles P-C4'-P energy: -57.298 tors. eta vs tors. theta energy: -114.318 Dist. restrs. and SS energy: 11.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1357.329707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.329707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.291064 (E_RNA) where: Base-Base interactions energy: -975.799 where: short stacking energy: -399.438 Base-Backbone interact. energy: 0.447 local terms energy: -401.939766 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -90.881 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -110.360 Dist. restrs. and SS energy: 19.961 (S_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: 411 Temperature: 1.250000 Total energy: -1285.000381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.000381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.431771 (E_RNA) where: Base-Base interactions energy: -916.541 where: short stacking energy: -363.970 Base-Backbone interact. energy: -1.676 local terms energy: -384.215115 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -73.121 flat angles C4'-P-C4' energy: -83.704 flat angles P-C4'-P energy: -50.303 tors. eta vs tors. theta energy: -112.815 Dist. restrs. and SS energy: 17.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1248.014389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.014389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.483656 (E_RNA) where: Base-Base interactions energy: -908.864 where: short stacking energy: -371.743 Base-Backbone interact. energy: 0.866 local terms energy: -360.485750 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -106.467 Dist. restrs. and SS energy: 20.469 (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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1200.986501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.986501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.932351 (E_RNA) where: Base-Base interactions energy: -899.375 where: short stacking energy: -342.790 Base-Backbone interact. energy: 5.146 local terms energy: -331.703364 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -79.047 Dist. restrs. and SS energy: 24.946 (S_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: 412 Temperature: 0.900000 Total energy: -1600.217145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.217145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.131713 (E_RNA) where: Base-Base interactions energy: -1154.487 where: short stacking energy: -467.613 Base-Backbone interact. energy: -0.969 local terms energy: -455.675748 where: bonds (distance) C4'-P energy: -86.278 bonds (distance) P-C4' energy: -79.250 flat angles C4'-P-C4' energy: -95.035 flat angles P-C4'-P energy: -66.261 tors. eta vs tors. theta energy: -128.851 Dist. restrs. and SS energy: 10.915 (S_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: 412 Temperature: 0.950000 Total energy: -1584.561156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.561156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.363026 (E_RNA) where: Base-Base interactions energy: -1128.058 where: short stacking energy: -451.498 Base-Backbone interact. energy: 0.868 local terms energy: -464.173274 where: bonds (distance) C4'-P energy: -83.182 bonds (distance) P-C4' energy: -87.090 flat angles C4'-P-C4' energy: -102.794 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: -126.433 Dist. restrs. and SS energy: 6.802 (S_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: 412 Temperature: 1.000000 Total energy: -1554.455881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.455881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.134474 (E_RNA) where: Base-Base interactions energy: -1118.183 where: short stacking energy: -449.280 Base-Backbone interact. energy: -1.997 local terms energy: -437.954114 where: bonds (distance) C4'-P energy: -77.474 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -95.568 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -127.366 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1492.837869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.837869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.345611 (E_RNA) where: Base-Base interactions energy: -1102.137 where: short stacking energy: -435.101 Base-Backbone interact. energy: -2.855 local terms energy: -404.353320 where: bonds (distance) C4'-P energy: -61.320 bonds (distance) P-C4' energy: -74.762 flat angles C4'-P-C4' energy: -91.298 flat angles P-C4'-P energy: -59.041 tors. eta vs tors. theta energy: -117.932 Dist. restrs. and SS energy: 16.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1463.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.621035 (E_RNA) where: Base-Base interactions energy: -1060.449 where: short stacking energy: -417.925 Base-Backbone interact. energy: -1.014 local terms energy: -409.157256 where: bonds (distance) C4'-P energy: -80.942 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -92.288 flat angles P-C4'-P energy: -66.064 tors. eta vs tors. theta energy: -110.045 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1424.679184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.679184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.109408 (E_RNA) where: Base-Base interactions energy: -1055.996 where: short stacking energy: -405.000 Base-Backbone interact. energy: -1.537 local terms energy: -380.576644 where: bonds (distance) C4'-P energy: -77.952 bonds (distance) P-C4' energy: -68.486 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -111.937 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1337.339319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.339319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.188613 (E_RNA) where: Base-Base interactions energy: -981.124 where: short stacking energy: -385.022 Base-Backbone interact. energy: 0.147 local terms energy: -377.211413 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -76.374 flat angles C4'-P-C4' energy: -73.105 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -106.213 Dist. restrs. and SS energy: 20.849 (S_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: 412 Temperature: 1.250000 Total energy: -1269.256451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.256451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.484359 (E_RNA) where: Base-Base interactions energy: -922.946 where: short stacking energy: -356.285 Base-Backbone interact. energy: -0.384 local terms energy: -364.154617 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -82.794 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -95.349 Dist. restrs. and SS energy: 18.228 (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: 412 Temperature: 1.300000 Total energy: -1214.774141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.774141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.134669 (E_RNA) where: Base-Base interactions energy: -888.834 where: short stacking energy: -353.329 Base-Backbone interact. energy: 3.911 local terms energy: -344.212217 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -95.688 Dist. restrs. and SS energy: 14.361 (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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1207.197315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.197315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.254191 (E_RNA) where: Base-Base interactions energy: -896.398 where: short stacking energy: -363.884 Base-Backbone interact. energy: -3.017 local terms energy: -338.839543 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -95.167 Dist. restrs. and SS energy: 31.057 (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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1572.853241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.853241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.072298 (E_RNA) where: Base-Base interactions energy: -1162.398 where: short stacking energy: -468.441 Base-Backbone interact. energy: -2.210 local terms energy: -418.464705 where: bonds (distance) C4'-P energy: -74.346 bonds (distance) P-C4' energy: -79.388 flat angles C4'-P-C4' energy: -87.326 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -120.246 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1559.812677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.812677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.197203 (E_RNA) where: Base-Base interactions energy: -1114.605 where: short stacking energy: -459.549 Base-Backbone interact. energy: 0.768 local terms energy: -450.360095 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -78.527 flat angles C4'-P-C4' energy: -91.045 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -132.765 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1571.879920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.879920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.270788 (E_RNA) where: Base-Base interactions energy: -1131.815 where: short stacking energy: -467.922 Base-Backbone interact. energy: -0.894 local terms energy: -444.561257 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -88.267 flat angles C4'-P-C4' energy: -87.082 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -127.263 Dist. restrs. and SS energy: 5.391 (S_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: 413 Temperature: 1.050000 Total energy: -1510.517755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.517755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.174329 (E_RNA) where: Base-Base interactions energy: -1072.112 where: short stacking energy: -442.710 Base-Backbone interact. energy: -0.935 local terms energy: -448.127831 where: bonds (distance) C4'-P energy: -81.938 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -93.993 flat angles P-C4'-P energy: -64.091 tors. eta vs tors. theta energy: -129.972 Dist. restrs. and SS energy: 10.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1476.155211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.155211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.762379 (E_RNA) where: Base-Base interactions energy: -1060.952 where: short stacking energy: -417.771 Base-Backbone interact. energy: -2.017 local terms energy: -421.792949 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -78.847 flat angles C4'-P-C4' energy: -93.931 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -121.907 Dist. restrs. and SS energy: 8.607 (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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1410.993635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.993635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.496976 (E_RNA) where: Base-Base interactions energy: -1045.242 where: short stacking energy: -404.387 Base-Backbone interact. energy: 3.403 local terms energy: -386.658338 where: bonds (distance) C4'-P energy: -78.272 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -59.458 tors. eta vs tors. theta energy: -103.665 Dist. restrs. and SS energy: 17.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1332.353724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.353724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.941644 (E_RNA) where: Base-Base interactions energy: -968.113 where: short stacking energy: -400.759 Base-Backbone interact. energy: -0.902 local terms energy: -386.926535 where: bonds (distance) C4'-P energy: -72.922 bonds (distance) P-C4' energy: -64.877 flat angles C4'-P-C4' energy: -91.473 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -103.076 Dist. restrs. and SS energy: 23.588 (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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1254.039454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.039454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.708348 (E_RNA) where: Base-Base interactions energy: -908.204 where: short stacking energy: -362.419 Base-Backbone interact. energy: -2.793 local terms energy: -362.710858 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -83.504 flat angles C4'-P-C4' energy: -91.297 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -87.692 Dist. restrs. and SS energy: 19.669 (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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1244.891559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.891559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.821476 (E_RNA) where: Base-Base interactions energy: -925.598 where: short stacking energy: -378.386 Base-Backbone interact. energy: 1.485 local terms energy: -346.708571 where: bonds (distance) C4'-P energy: -81.145 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -101.952 Dist. restrs. and SS energy: 25.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1234.769029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.769029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.835101 (E_RNA) where: Base-Base interactions energy: -909.324 where: short stacking energy: -370.292 Base-Backbone interact. energy: -0.870 local terms energy: -351.640584 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -59.329 tors. eta vs tors. theta energy: -103.174 Dist. restrs. and SS energy: 27.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1605.193681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.193681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.572351 (E_RNA) where: Base-Base interactions energy: -1144.619 where: short stacking energy: -476.282 Base-Backbone interact. energy: -1.993 local terms energy: -463.960772 where: bonds (distance) C4'-P energy: -82.628 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -98.683 flat angles P-C4'-P energy: -66.485 tors. eta vs tors. theta energy: -130.225 Dist. restrs. and SS energy: 5.379 (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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1562.916069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.916069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.296920 (E_RNA) where: Base-Base interactions energy: -1139.235 where: short stacking energy: -457.210 Base-Backbone interact. energy: 3.440 local terms energy: -436.501594 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -89.543 flat angles C4'-P-C4' energy: -95.879 flat angles P-C4'-P energy: -70.270 tors. eta vs tors. theta energy: -118.873 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1554.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.909970 (E_RNA) where: Base-Base interactions energy: -1103.309 where: short stacking energy: -447.892 Base-Backbone interact. energy: -1.509 local terms energy: -457.091423 where: bonds (distance) C4'-P energy: -87.242 bonds (distance) P-C4' energy: -93.225 flat angles C4'-P-C4' energy: -95.767 flat angles P-C4'-P energy: -59.529 tors. eta vs tors. theta energy: -121.329 Dist. restrs. and SS energy: 7.369 (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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1517.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.384337 (E_RNA) where: Base-Base interactions energy: -1085.066 where: short stacking energy: -429.217 Base-Backbone interact. energy: 1.917 local terms energy: -445.235196 where: bonds (distance) C4'-P energy: -84.704 bonds (distance) P-C4' energy: -87.799 flat angles C4'-P-C4' energy: -88.051 flat angles P-C4'-P energy: -61.583 tors. eta vs tors. theta energy: -123.098 Dist. restrs. and SS energy: 10.891 (S_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: 414 Temperature: 1.100000 Total energy: -1473.137565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.137565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.136009 (E_RNA) where: Base-Base interactions energy: -1074.843 where: short stacking energy: -414.666 Base-Backbone interact. energy: -0.977 local terms energy: -408.315893 where: bonds (distance) C4'-P energy: -77.093 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -95.409 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -116.050 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1410.609362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.609362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.057420 (E_RNA) where: Base-Base interactions energy: -1026.916 where: short stacking energy: -415.117 Base-Backbone interact. energy: -1.109 local terms energy: -400.032334 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -82.777 flat angles C4'-P-C4' energy: -84.133 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -113.909 Dist. restrs. and SS energy: 17.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1325.045036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.045036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.630441 (E_RNA) where: Base-Base interactions energy: -971.567 where: short stacking energy: -378.986 Base-Backbone interact. energy: 1.763 local terms energy: -374.826950 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -91.009 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -95.488 Dist. restrs. and SS energy: 19.585 (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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1326.677279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.208578 (E_RNA) where: Base-Base interactions energy: -953.617 where: short stacking energy: -382.935 Base-Backbone interact. energy: -0.366 local terms energy: -391.225211 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -76.907 flat angles C4'-P-C4' energy: -82.147 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -101.231 Dist. restrs. and SS energy: 18.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1277.993872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.295575 (E_RNA) where: Base-Base interactions energy: -948.571 where: short stacking energy: -407.373 Base-Backbone interact. energy: -3.122 local terms energy: -353.601843 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -109.370 Dist. restrs. and SS energy: 27.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1222.737131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.737131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.698151 (E_RNA) where: Base-Base interactions energy: -893.147 where: short stacking energy: -339.786 Base-Backbone interact. energy: 1.887 local terms energy: -346.438710 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -98.561 Dist. restrs. and SS energy: 14.961 (S_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: 415 Temperature: 0.900000 Total energy: -1620.325897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.325897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.072824 (E_RNA) where: Base-Base interactions energy: -1149.503 where: short stacking energy: -464.700 Base-Backbone interact. energy: -0.270 local terms energy: -475.299528 where: bonds (distance) C4'-P energy: -84.909 bonds (distance) P-C4' energy: -90.765 flat angles C4'-P-C4' energy: -98.008 flat angles P-C4'-P energy: -64.739 tors. eta vs tors. theta energy: -136.878 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1590.112307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.112307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.441270 (E_RNA) where: Base-Base interactions energy: -1141.480 where: short stacking energy: -459.813 Base-Backbone interact. energy: -1.188 local terms energy: -456.773525 where: bonds (distance) C4'-P energy: -81.994 bonds (distance) P-C4' energy: -85.610 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -62.716 tors. eta vs tors. theta energy: -134.256 Dist. restrs. and SS energy: 9.329 (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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1525.272842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.272842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.385845 (E_RNA) where: Base-Base interactions energy: -1120.024 where: short stacking energy: -431.774 Base-Backbone interact. energy: 1.736 local terms energy: -412.098114 where: bonds (distance) C4'-P energy: -74.010 bonds (distance) P-C4' energy: -69.979 flat angles C4'-P-C4' energy: -91.529 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -112.743 Dist. restrs. and SS energy: 5.113 (S_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: 415 Temperature: 1.050000 Total energy: -1524.244700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.244700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.763360 (E_RNA) where: Base-Base interactions energy: -1120.268 where: short stacking energy: -426.206 Base-Backbone interact. energy: -1.723 local terms energy: -414.771504 where: bonds (distance) C4'-P energy: -76.708 bonds (distance) P-C4' energy: -82.429 flat angles C4'-P-C4' energy: -92.038 flat angles P-C4'-P energy: -51.759 tors. eta vs tors. theta energy: -111.838 Dist. restrs. and SS energy: 12.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1488.034775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.034775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.699509 (E_RNA) where: Base-Base interactions energy: -1089.492 where: short stacking energy: -438.280 Base-Backbone interact. energy: 0.489 local terms energy: -405.696792 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -81.048 flat angles C4'-P-C4' energy: -90.283 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -120.325 Dist. restrs. and SS energy: 6.665 (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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1457.492010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.492010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.694085 (E_RNA) where: Base-Base interactions energy: -1076.240 where: short stacking energy: -426.152 Base-Backbone interact. energy: 0.994 local terms energy: -395.447670 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -88.025 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -111.585 Dist. restrs. and SS energy: 13.202 (S_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: -1331.089613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.089613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.145955 (E_RNA) where: Base-Base interactions energy: -971.297 where: short stacking energy: -378.088 Base-Backbone interact. energy: -2.917 local terms energy: -372.932381 where: bonds (distance) C4'-P energy: -65.471 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -86.450 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -100.524 Dist. restrs. and SS energy: 16.056 (S_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: 415 Temperature: 1.250000 Total energy: -1278.879377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.879377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.796287 (E_RNA) where: Base-Base interactions energy: -923.875 where: short stacking energy: -364.329 Base-Backbone interact. energy: -0.819 local terms energy: -370.102431 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -54.533 tors. eta vs tors. theta energy: -100.704 Dist. restrs. and SS energy: 15.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1268.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.143478 (E_RNA) where: Base-Base interactions energy: -913.509 where: short stacking energy: -373.090 Base-Backbone interact. energy: 3.149 local terms energy: -380.783274 where: bonds (distance) C4'-P energy: -74.592 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -101.725 Dist. restrs. and SS energy: 22.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1188.337050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.337050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.582842 (E_RNA) where: Base-Base interactions energy: -872.194 where: short stacking energy: -354.544 Base-Backbone interact. energy: 1.232 local terms energy: -339.620685 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -79.545 flat angles C4'-P-C4' energy: -75.823 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -80.936 Dist. restrs. and SS energy: 22.246 (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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1598.722920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.722920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.702816 (E_RNA) where: Base-Base interactions energy: -1153.840 where: short stacking energy: -466.623 Base-Backbone interact. energy: -3.069 local terms energy: -456.793523 where: bonds (distance) C4'-P energy: -82.910 bonds (distance) P-C4' energy: -85.255 flat angles C4'-P-C4' energy: -100.050 flat angles P-C4'-P energy: -64.104 tors. eta vs tors. theta energy: -124.475 Dist. restrs. and SS energy: 14.980 (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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1591.367926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.367926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.838951 (E_RNA) where: Base-Base interactions energy: -1152.423 where: short stacking energy: -455.826 Base-Backbone interact. energy: 8.419 local terms energy: -453.834655 where: bonds (distance) C4'-P energy: -90.604 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -94.529 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -126.550 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1559.551434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.551434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.440624 (E_RNA) where: Base-Base interactions energy: -1149.343 where: short stacking energy: -439.202 Base-Backbone interact. energy: -0.441 local terms energy: -414.656940 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -80.259 flat angles C4'-P-C4' energy: -90.738 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -117.697 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1520.849673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.849673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.951143 (E_RNA) where: Base-Base interactions energy: -1107.234 where: short stacking energy: -462.434 Base-Backbone interact. energy: -2.487 local terms energy: -422.229328 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -87.901 flat angles P-C4'-P energy: -57.778 tors. eta vs tors. theta energy: -126.554 Dist. restrs. and SS energy: 11.101 (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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1447.108830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.108830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.168022 (E_RNA) where: Base-Base interactions energy: -1052.195 where: short stacking energy: -420.339 Base-Backbone interact. energy: -0.018 local terms energy: -400.955252 where: bonds (distance) C4'-P energy: -71.452 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -92.878 flat angles P-C4'-P energy: -54.361 tors. eta vs tors. theta energy: -112.997 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1425.358627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.358627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.227182 (E_RNA) where: Base-Base interactions energy: -1047.370 where: short stacking energy: -429.050 Base-Backbone interact. energy: 2.395 local terms energy: -397.252188 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -81.206 flat angles P-C4'-P energy: -68.891 tors. eta vs tors. theta energy: -114.784 Dist. restrs. and SS energy: 16.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1349.030713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.030713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.341719 (E_RNA) where: Base-Base interactions energy: -978.874 where: short stacking energy: -384.771 Base-Backbone interact. energy: -0.869 local terms energy: -386.598696 where: bonds (distance) C4'-P energy: -75.234 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -59.074 tors. eta vs tors. theta energy: -100.931 Dist. restrs. and SS energy: 17.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1309.969956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.969956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.700522 (E_RNA) where: Base-Base interactions energy: -951.748 where: short stacking energy: -394.592 Base-Backbone interact. energy: -0.209 local terms energy: -380.743792 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -75.917 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -98.676 Dist. restrs. and SS energy: 22.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1291.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.436208 (E_RNA) where: Base-Base interactions energy: -922.590 where: short stacking energy: -386.143 Base-Backbone interact. energy: -0.993 local terms energy: -393.852985 where: bonds (distance) C4'-P energy: -65.226 bonds (distance) P-C4' energy: -74.106 flat angles C4'-P-C4' energy: -90.054 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -112.814 Dist. restrs. and SS energy: 25.455 (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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1193.289535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.289535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.456493 (E_RNA) where: Base-Base interactions energy: -875.811 where: short stacking energy: -344.980 Base-Backbone interact. energy: 1.167 local terms energy: -339.811993 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -81.582 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -91.821 Dist. restrs. and SS energy: 21.167 (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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1613.478628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.478628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.815296 (E_RNA) where: Base-Base interactions energy: -1143.867 where: short stacking energy: -450.758 Base-Backbone interact. energy: -4.978 local terms energy: -476.970995 where: bonds (distance) C4'-P energy: -89.280 bonds (distance) P-C4' energy: -88.004 flat angles C4'-P-C4' energy: -103.248 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -132.110 Dist. restrs. and SS energy: 12.337 (S_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: 417 Temperature: 0.950000 Total energy: -1601.143036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.143036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.657515 (E_RNA) where: Base-Base interactions energy: -1154.303 where: short stacking energy: -467.767 Base-Backbone interact. energy: -3.417 local terms energy: -450.937935 where: bonds (distance) C4'-P energy: -75.123 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -94.912 flat angles P-C4'-P energy: -72.751 tors. eta vs tors. theta energy: -117.196 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1572.579002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.579002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.781081 (E_RNA) where: Base-Base interactions energy: -1152.504 where: short stacking energy: -431.493 Base-Backbone interact. energy: 0.540 local terms energy: -423.817227 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -87.510 flat angles C4'-P-C4' energy: -91.948 flat angles P-C4'-P energy: -63.812 tors. eta vs tors. theta energy: -116.238 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1508.054946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.054946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.096290 (E_RNA) where: Base-Base interactions energy: -1093.664 where: short stacking energy: -459.752 Base-Backbone interact. energy: 1.384 local terms energy: -425.815975 where: bonds (distance) C4'-P energy: -75.849 bonds (distance) P-C4' energy: -75.161 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -129.154 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1447.040930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.040930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.489500 (E_RNA) where: Base-Base interactions energy: -1055.867 where: short stacking energy: -428.334 Base-Backbone interact. energy: -2.648 local terms energy: -397.974598 where: bonds (distance) C4'-P energy: -82.966 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -116.248 Dist. restrs. and SS energy: 9.449 (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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1430.564062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.564062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.615419 (E_RNA) where: Base-Base interactions energy: -1048.593 where: short stacking energy: -437.701 Base-Backbone interact. energy: -0.057 local terms energy: -396.965682 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -88.270 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -119.479 Dist. restrs. and SS energy: 15.051 (S_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: -1327.538538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.538538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.907480 (E_RNA) where: Base-Base interactions energy: -970.132 where: short stacking energy: -378.447 Base-Backbone interact. energy: 0.270 local terms energy: -375.045103 where: bonds (distance) C4'-P energy: -72.150 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -102.278 Dist. restrs. and SS energy: 17.369 (S_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: 417 Temperature: 1.250000 Total energy: -1321.698821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.698821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.961120 (E_RNA) where: Base-Base interactions energy: -995.313 where: short stacking energy: -414.146 Base-Backbone interact. energy: 0.671 local terms energy: -352.319266 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -106.753 Dist. restrs. and SS energy: 25.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1315.067794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.067794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.518154 (E_RNA) where: Base-Base interactions energy: -963.594 where: short stacking energy: -395.608 Base-Backbone interact. energy: -2.912 local terms energy: -371.012005 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -87.058 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -110.286 Dist. restrs. and SS energy: 22.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1185.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.475126 (E_RNA) where: Base-Base interactions energy: -864.473 where: short stacking energy: -349.329 Base-Backbone interact. energy: -0.138 local terms energy: -346.864245 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -77.003 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -89.027 Dist. restrs. and SS energy: 26.083 (S_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: 418 Temperature: 0.900000 Total energy: -1602.806541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.806541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.911241 (E_RNA) where: Base-Base interactions energy: -1144.033 where: short stacking energy: -477.670 Base-Backbone interact. energy: -1.451 local terms energy: -463.427638 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -89.807 flat angles C4'-P-C4' energy: -104.325 flat angles P-C4'-P energy: -73.966 tors. eta vs tors. theta energy: -128.194 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1561.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.899075 (E_RNA) where: Base-Base interactions energy: -1107.831 where: short stacking energy: -441.001 Base-Backbone interact. energy: -0.275 local terms energy: -464.792955 where: bonds (distance) C4'-P energy: -87.396 bonds (distance) P-C4' energy: -86.890 flat angles C4'-P-C4' energy: -93.544 flat angles P-C4'-P energy: -73.747 tors. eta vs tors. theta energy: -123.217 Dist. restrs. and SS energy: 11.610 (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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1553.854456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.854456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.145942 (E_RNA) where: Base-Base interactions energy: -1101.172 where: short stacking energy: -441.379 Base-Backbone interact. energy: -0.482 local terms energy: -461.491942 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -83.967 flat angles C4'-P-C4' energy: -99.225 flat angles P-C4'-P energy: -68.313 tors. eta vs tors. theta energy: -127.160 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1529.596230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.596230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.727524 (E_RNA) where: Base-Base interactions energy: -1117.928 where: short stacking energy: -437.453 Base-Backbone interact. energy: 1.984 local terms energy: -417.783997 where: bonds (distance) C4'-P energy: -82.409 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -99.047 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -112.772 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1489.273939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.273939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.865796 (E_RNA) where: Base-Base interactions energy: -1107.518 where: short stacking energy: -441.017 Base-Backbone interact. energy: 2.528 local terms energy: -404.875741 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -77.705 flat angles C4'-P-C4' energy: -88.675 flat angles P-C4'-P energy: -52.406 tors. eta vs tors. theta energy: -119.927 Dist. restrs. and SS energy: 20.592 (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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1391.838793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.838793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.043256 (E_RNA) where: Base-Base interactions energy: -992.089 where: short stacking energy: -398.505 Base-Backbone interact. energy: -1.354 local terms energy: -405.600410 where: bonds (distance) C4'-P energy: -72.693 bonds (distance) P-C4' energy: -81.367 flat angles C4'-P-C4' energy: -81.586 flat angles P-C4'-P energy: -59.053 tors. eta vs tors. theta energy: -110.901 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1351.901884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.901884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.960446 (E_RNA) where: Base-Base interactions energy: -967.762 where: short stacking energy: -384.312 Base-Backbone interact. energy: -2.667 local terms energy: -407.531433 where: bonds (distance) C4'-P energy: -75.139 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -88.562 flat angles P-C4'-P energy: -57.691 tors. eta vs tors. theta energy: -109.684 Dist. restrs. and SS energy: 26.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1279.044029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.044029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.428740 (E_RNA) where: Base-Base interactions energy: -943.006 where: short stacking energy: -367.999 Base-Backbone interact. energy: -1.791 local terms energy: -358.631796 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -85.980 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -99.649 Dist. restrs. and SS energy: 24.385 (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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1274.529204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.529204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.952471 (E_RNA) where: Base-Base interactions energy: -939.823 where: short stacking energy: -375.164 Base-Backbone interact. energy: 1.715 local terms energy: -350.844736 where: bonds (distance) C4'-P energy: -65.653 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -106.298 Dist. restrs. and SS energy: 14.423 (S_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: -1177.433159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.433159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.488403 (E_RNA) where: Base-Base interactions energy: -860.261 where: short stacking energy: -345.619 Base-Backbone interact. energy: 2.943 local terms energy: -351.170090 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: 31.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1619.728354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.728354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.058931 (E_RNA) where: Base-Base interactions energy: -1175.722 where: short stacking energy: -476.421 Base-Backbone interact. energy: 1.104 local terms energy: -451.440722 where: bonds (distance) C4'-P energy: -80.751 bonds (distance) P-C4' energy: -84.647 flat angles C4'-P-C4' energy: -92.327 flat angles P-C4'-P energy: -64.080 tors. eta vs tors. theta energy: -129.635 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1573.686675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.686675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.738200 (E_RNA) where: Base-Base interactions energy: -1134.882 where: short stacking energy: -471.930 Base-Backbone interact. energy: -2.430 local terms energy: -454.426837 where: bonds (distance) C4'-P energy: -85.054 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -96.521 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -134.095 Dist. restrs. and SS energy: 18.052 (S_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: 419 Temperature: 1.000000 Total energy: -1555.594294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.594294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.852954 (E_RNA) where: Base-Base interactions energy: -1125.300 where: short stacking energy: -462.960 Base-Backbone interact. energy: 0.231 local terms energy: -440.784407 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -75.876 flat angles C4'-P-C4' energy: -95.872 flat angles P-C4'-P energy: -66.978 tors. eta vs tors. theta energy: -132.463 Dist. restrs. and SS energy: 10.259 (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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1530.575531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.575531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.278572 (E_RNA) where: Base-Base interactions energy: -1123.293 where: short stacking energy: -465.057 Base-Backbone interact. energy: -0.074 local terms energy: -425.912039 where: bonds (distance) C4'-P energy: -75.116 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -95.149 flat angles P-C4'-P energy: -60.187 tors. eta vs tors. theta energy: -119.347 Dist. restrs. and SS energy: 18.703 (S_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: 419 Temperature: 1.100000 Total energy: -1462.618467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.618467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.557929 (E_RNA) where: Base-Base interactions energy: -1066.306 where: short stacking energy: -406.877 Base-Backbone interact. energy: -0.009 local terms energy: -399.243240 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -73.983 flat angles C4'-P-C4' energy: -85.488 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -114.327 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1399.598307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.598307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.159757 (E_RNA) where: Base-Base interactions energy: -1016.084 where: short stacking energy: -390.858 Base-Backbone interact. energy: 1.374 local terms energy: -395.449525 where: bonds (distance) C4'-P energy: -71.306 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -84.211 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -118.372 Dist. restrs. and SS energy: 10.561 (S_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: 419 Temperature: 1.200000 Total energy: -1375.283040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.283040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.306582 (E_RNA) where: Base-Base interactions energy: -1001.349 where: short stacking energy: -412.985 Base-Backbone interact. energy: -0.870 local terms energy: -399.087193 where: bonds (distance) C4'-P energy: -75.958 bonds (distance) P-C4' energy: -75.625 flat angles C4'-P-C4' energy: -90.427 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -100.703 Dist. restrs. and SS energy: 26.024 (S_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: 419 Temperature: 1.250000 Total energy: -1305.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.055512 (E_RNA) where: Base-Base interactions energy: -963.280 where: short stacking energy: -370.187 Base-Backbone interact. energy: 3.823 local terms energy: -361.598717 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -97.882 Dist. restrs. and SS energy: 15.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1255.468342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.468342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.787004 (E_RNA) where: Base-Base interactions energy: -936.439 where: short stacking energy: -383.663 Base-Backbone interact. energy: -2.048 local terms energy: -341.299146 where: bonds (distance) C4'-P energy: -70.479 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -95.062 Dist. restrs. and SS energy: 24.319 (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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1214.848946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.848946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.658670 (E_RNA) where: Base-Base interactions energy: -892.263 where: short stacking energy: -377.847 Base-Backbone interact. energy: 3.112 local terms energy: -358.507861 where: bonds (distance) C4'-P energy: -66.802 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -103.494 Dist. restrs. and SS energy: 32.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1602.162651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.162651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.610783 (E_RNA) where: Base-Base interactions energy: -1162.015 where: short stacking energy: -474.826 Base-Backbone interact. energy: -1.723 local terms energy: -452.872570 where: bonds (distance) C4'-P energy: -73.090 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -100.518 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -131.446 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1591.286646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.286646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.728315 (E_RNA) where: Base-Base interactions energy: -1136.344 where: short stacking energy: -460.458 Base-Backbone interact. energy: 0.198 local terms energy: -461.582747 where: bonds (distance) C4'-P energy: -86.615 bonds (distance) P-C4' energy: -82.644 flat angles C4'-P-C4' energy: -96.015 flat angles P-C4'-P energy: -69.709 tors. eta vs tors. theta energy: -126.600 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1530.435708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.435708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.736698 (E_RNA) where: Base-Base interactions energy: -1125.389 where: short stacking energy: -463.954 Base-Backbone interact. energy: 2.110 local terms energy: -422.457716 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -85.757 flat angles C4'-P-C4' energy: -83.988 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -119.862 Dist. restrs. and SS energy: 15.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1517.159083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.159083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.571029 (E_RNA) where: Base-Base interactions energy: -1115.099 where: short stacking energy: -445.161 Base-Backbone interact. energy: -2.256 local terms energy: -409.216317 where: bonds (distance) C4'-P energy: -74.824 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -98.249 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -122.926 Dist. restrs. and SS energy: 9.412 (S_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: 420 Temperature: 1.100000 Total energy: -1480.252348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.252348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.682888 (E_RNA) where: Base-Base interactions energy: -1051.092 where: short stacking energy: -402.613 Base-Backbone interact. energy: 0.555 local terms energy: -432.146306 where: bonds (distance) C4'-P energy: -77.547 bonds (distance) P-C4' energy: -83.459 flat angles C4'-P-C4' energy: -100.024 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -109.411 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: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1421.317581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.317581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.752160 (E_RNA) where: Base-Base interactions energy: -1023.699 where: short stacking energy: -413.815 Base-Backbone interact. energy: -1.176 local terms energy: -407.877395 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -77.904 flat angles C4'-P-C4' energy: -90.307 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -119.607 Dist. restrs. and SS energy: 11.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1327.050058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.050058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.529101 (E_RNA) where: Base-Base interactions energy: -968.009 where: short stacking energy: -411.253 Base-Backbone interact. energy: -0.892 local terms energy: -379.628284 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -69.772 flat angles C4'-P-C4' energy: -79.251 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -108.937 Dist. restrs. and SS energy: 21.479 (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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1311.157176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.157176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.604426 (E_RNA) where: Base-Base interactions energy: -959.302 where: short stacking energy: -385.659 Base-Backbone interact. energy: -0.838 local terms energy: -374.464587 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -89.455 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -109.283 Dist. restrs. and SS energy: 23.447 (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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1275.198464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.198464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.735259 (E_RNA) where: Base-Base interactions energy: -946.680 where: short stacking energy: -363.896 Base-Backbone interact. energy: -1.855 local terms energy: -347.200483 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -58.865 tors. eta vs tors. theta energy: -99.765 Dist. restrs. and SS energy: 20.537 (S_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: -1204.806583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.806583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.937431 (E_RNA) where: Base-Base interactions energy: -907.812 where: short stacking energy: -356.170 Base-Backbone interact. energy: 0.750 local terms energy: -331.874861 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -82.613 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -93.838 Dist. restrs. and SS energy: 34.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1594.199326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.199326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.484147 (E_RNA) where: Base-Base interactions energy: -1139.904 where: short stacking energy: -472.401 Base-Backbone interact. energy: -2.230 local terms energy: -469.350068 where: bonds (distance) C4'-P energy: -81.657 bonds (distance) P-C4' energy: -82.070 flat angles C4'-P-C4' energy: -100.235 flat angles P-C4'-P energy: -73.436 tors. eta vs tors. theta energy: -131.953 Dist. restrs. and SS energy: 17.285 (S_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: 421 Temperature: 0.950000 Total energy: -1594.406945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.406945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.280357 (E_RNA) where: Base-Base interactions energy: -1160.283 where: short stacking energy: -472.388 Base-Backbone interact. energy: -1.077 local terms energy: -439.920065 where: bonds (distance) C4'-P energy: -67.126 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -105.897 flat angles P-C4'-P energy: -63.963 tors. eta vs tors. theta energy: -123.412 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1542.405135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.405135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.471160 (E_RNA) where: Base-Base interactions energy: -1115.525 where: short stacking energy: -433.523 Base-Backbone interact. energy: -2.664 local terms energy: -439.283015 where: bonds (distance) C4'-P energy: -83.899 bonds (distance) P-C4' energy: -87.453 flat angles C4'-P-C4' energy: -92.130 flat angles P-C4'-P energy: -62.409 tors. eta vs tors. theta energy: -113.392 Dist. restrs. and SS energy: 15.066 (S_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: 421 Temperature: 1.050000 Total energy: -1528.447768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.447768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.918091 (E_RNA) where: Base-Base interactions energy: -1088.645 where: short stacking energy: -438.286 Base-Backbone interact. energy: -4.418 local terms energy: -443.855368 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -83.610 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -73.753 tors. eta vs tors. theta energy: -126.268 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1454.063306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.063306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.137869 (E_RNA) where: Base-Base interactions energy: -1051.185 where: short stacking energy: -427.075 Base-Backbone interact. energy: 4.989 local terms energy: -415.941509 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -91.096 flat angles P-C4'-P energy: -60.421 tors. eta vs tors. theta energy: -122.401 Dist. restrs. and SS energy: 8.075 (S_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: 421 Temperature: 1.150000 Total energy: -1431.059905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.059905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.067637 (E_RNA) where: Base-Base interactions energy: -1033.287 where: short stacking energy: -424.645 Base-Backbone interact. energy: -4.901 local terms energy: -409.880292 where: bonds (distance) C4'-P energy: -68.325 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -85.598 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -121.039 Dist. restrs. and SS energy: 17.008 (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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1314.700635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.700635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.279979 (E_RNA) where: Base-Base interactions energy: -942.881 where: short stacking energy: -373.656 Base-Backbone interact. energy: 4.029 local terms energy: -394.428598 where: bonds (distance) C4'-P energy: -89.812 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -87.739 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -110.962 Dist. restrs. and SS energy: 18.579 (S_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: 421 Temperature: 1.250000 Total energy: -1331.760927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.760927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.660845 (E_RNA) where: Base-Base interactions energy: -966.890 where: short stacking energy: -400.639 Base-Backbone interact. energy: -1.380 local terms energy: -395.391126 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -57.223 tors. eta vs tors. theta energy: -116.981 Dist. restrs. and SS energy: 31.900 (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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1290.438436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.438436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.606803 (E_RNA) where: Base-Base interactions energy: -941.266 where: short stacking energy: -365.971 Base-Backbone interact. energy: -2.004 local terms energy: -367.336322 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -104.640 Dist. restrs. and SS energy: 20.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1210.942362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.942362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.834935 (E_RNA) where: Base-Base interactions energy: -892.996 where: short stacking energy: -354.017 Base-Backbone interact. energy: -0.194 local terms energy: -337.644713 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -93.603 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1614.677332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.677332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.583195 (E_RNA) where: Base-Base interactions energy: -1166.512 where: short stacking energy: -475.759 Base-Backbone interact. energy: -0.212 local terms energy: -452.858775 where: bonds (distance) C4'-P energy: -78.726 bonds (distance) P-C4' energy: -80.020 flat angles C4'-P-C4' energy: -102.433 flat angles P-C4'-P energy: -63.612 tors. eta vs tors. theta energy: -128.068 Dist. restrs. and SS energy: 4.906 (S_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: 422 Temperature: 0.950000 Total energy: -1567.174807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.174807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.265611 (E_RNA) where: Base-Base interactions energy: -1120.786 where: short stacking energy: -461.059 Base-Backbone interact. energy: -3.029 local terms energy: -459.450357 where: bonds (distance) C4'-P energy: -79.090 bonds (distance) P-C4' energy: -91.482 flat angles C4'-P-C4' energy: -98.696 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -128.519 Dist. restrs. and SS energy: 16.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1518.334124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.334124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.269043 (E_RNA) where: Base-Base interactions energy: -1099.434 where: short stacking energy: -426.420 Base-Backbone interact. energy: -1.505 local terms energy: -435.330767 where: bonds (distance) C4'-P energy: -85.078 bonds (distance) P-C4' energy: -82.837 flat angles C4'-P-C4' energy: -94.665 flat angles P-C4'-P energy: -61.679 tors. eta vs tors. theta energy: -111.072 Dist. restrs. and SS energy: 17.935 (S_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: 422 Temperature: 1.050000 Total energy: -1509.017065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.017065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.301943 (E_RNA) where: Base-Base interactions energy: -1081.748 where: short stacking energy: -424.242 Base-Backbone interact. energy: -1.812 local terms energy: -435.741674 where: bonds (distance) C4'-P energy: -83.465 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -93.184 flat angles P-C4'-P energy: -63.696 tors. eta vs tors. theta energy: -123.007 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1466.584267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.584267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.841707 (E_RNA) where: Base-Base interactions energy: -1065.934 where: short stacking energy: -422.016 Base-Backbone interact. energy: 1.877 local terms energy: -410.784989 where: bonds (distance) C4'-P energy: -83.576 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -119.169 Dist. restrs. and SS energy: 8.257 (S_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: 422 Temperature: 1.150000 Total energy: -1427.034492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.034492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.918110 (E_RNA) where: Base-Base interactions energy: -1042.293 where: short stacking energy: -410.508 Base-Backbone interact. energy: -1.346 local terms energy: -394.278705 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -64.115 tors. eta vs tors. theta energy: -114.075 Dist. restrs. and SS energy: 10.884 (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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1326.710088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.710088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.720872 (E_RNA) where: Base-Base interactions energy: -973.770 where: short stacking energy: -368.125 Base-Backbone interact. energy: 0.294 local terms energy: -372.245322 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -80.913 flat angles P-C4'-P energy: -55.453 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 19.011 (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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1265.419837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.419837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.123270 (E_RNA) where: Base-Base interactions energy: -910.641 where: short stacking energy: -362.004 Base-Backbone interact. energy: -0.569 local terms energy: -380.913417 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -86.831 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -102.747 Dist. restrs. and SS energy: 26.703 (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: 422 Temperature: 1.300000 Total energy: -1243.440703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.440703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.970194 (E_RNA) where: Base-Base interactions energy: -925.612 where: short stacking energy: -370.390 Base-Backbone interact. energy: -0.562 local terms energy: -335.795740 where: bonds (distance) C4'-P energy: -67.126 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -81.168 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -89.313 Dist. restrs. and SS energy: 18.529 (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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1235.184115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.184115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.293650 (E_RNA) where: Base-Base interactions energy: -916.670 where: short stacking energy: -358.748 Base-Backbone interact. energy: -2.161 local terms energy: -337.462566 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -92.743 Dist. restrs. and SS energy: 21.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1636.516930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.516930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.460985 (E_RNA) where: Base-Base interactions energy: -1189.805 where: short stacking energy: -493.800 Base-Backbone interact. energy: -2.480 local terms energy: -450.176229 where: bonds (distance) C4'-P energy: -77.171 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -103.476 flat angles P-C4'-P energy: -66.903 tors. eta vs tors. theta energy: -124.886 Dist. restrs. and SS energy: 5.944 (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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1575.480623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.480623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.594078 (E_RNA) where: Base-Base interactions energy: -1141.744 where: short stacking energy: -461.998 Base-Backbone interact. energy: -1.639 local terms energy: -448.210659 where: bonds (distance) C4'-P energy: -80.351 bonds (distance) P-C4' energy: -80.270 flat angles C4'-P-C4' energy: -97.878 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -125.544 Dist. restrs. and SS energy: 16.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1538.442154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.442154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.528418 (E_RNA) where: Base-Base interactions energy: -1107.917 where: short stacking energy: -460.691 Base-Backbone interact. energy: -0.336 local terms energy: -447.275841 where: bonds (distance) C4'-P energy: -77.117 bonds (distance) P-C4' energy: -92.047 flat angles C4'-P-C4' energy: -89.762 flat angles P-C4'-P energy: -59.946 tors. eta vs tors. theta energy: -128.403 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1486.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.839893 (E_RNA) where: Base-Base interactions energy: -1074.036 where: short stacking energy: -408.131 Base-Backbone interact. energy: -1.850 local terms energy: -414.954387 where: bonds (distance) C4'-P energy: -81.708 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -92.443 flat angles P-C4'-P energy: -60.525 tors. eta vs tors. theta energy: -108.647 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1476.946796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.946796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.920969 (E_RNA) where: Base-Base interactions energy: -1062.827 where: short stacking energy: -430.419 Base-Backbone interact. energy: -2.637 local terms energy: -423.457248 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -85.181 flat angles C4'-P-C4' energy: -89.764 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -125.172 Dist. restrs. and SS energy: 11.974 (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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1396.150280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.150280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.554477 (E_RNA) where: Base-Base interactions energy: -1026.891 where: short stacking energy: -393.589 Base-Backbone interact. energy: 0.153 local terms energy: -391.815769 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -86.520 flat angles P-C4'-P energy: -60.615 tors. eta vs tors. theta energy: -112.935 Dist. restrs. and SS energy: 22.404 (S_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: 423 Temperature: 1.200000 Total energy: -1390.928370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.185945 (E_RNA) where: Base-Base interactions energy: -1002.575 where: short stacking energy: -403.423 Base-Backbone interact. energy: -2.290 local terms energy: -397.320559 where: bonds (distance) C4'-P energy: -70.521 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -86.882 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1251.139474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.139474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.342753 (E_RNA) where: Base-Base interactions energy: -930.392 where: short stacking energy: -362.906 Base-Backbone interact. energy: -1.764 local terms energy: -336.187571 where: bonds (distance) C4'-P energy: -70.027 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -83.585 Dist. restrs. and SS energy: 17.203 (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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1266.621905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.621905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.010220 (E_RNA) where: Base-Base interactions energy: -958.720 where: short stacking energy: -363.102 Base-Backbone interact. energy: -0.971 local terms energy: -326.319258 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -94.975 Dist. restrs. and SS energy: 19.388 (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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1215.142302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.142302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.931045 (E_RNA) where: Base-Base interactions energy: -873.404 where: short stacking energy: -351.371 Base-Backbone interact. energy: -1.694 local terms energy: -356.833276 where: bonds (distance) C4'-P energy: -67.133 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -92.036 Dist. restrs. and SS energy: 16.789 (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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1610.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.788864 (E_RNA) where: Base-Base interactions energy: -1147.879 where: short stacking energy: -489.632 Base-Backbone interact. energy: -2.396 local terms energy: -466.514404 where: bonds (distance) C4'-P energy: -74.296 bonds (distance) P-C4' energy: -83.551 flat angles C4'-P-C4' energy: -102.962 flat angles P-C4'-P energy: -77.378 tors. eta vs tors. theta energy: -128.328 Dist. restrs. and SS energy: 6.245 (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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1584.506075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.506075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.250645 (E_RNA) where: Base-Base interactions energy: -1132.543 where: short stacking energy: -448.195 Base-Backbone interact. energy: -2.892 local terms energy: -461.815815 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -87.730 flat angles C4'-P-C4' energy: -95.118 flat angles P-C4'-P energy: -68.900 tors. eta vs tors. theta energy: -128.136 Dist. restrs. and SS energy: 12.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1526.799666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.799666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.812365 (E_RNA) where: Base-Base interactions energy: -1095.036 where: short stacking energy: -453.891 Base-Backbone interact. energy: -1.103 local terms energy: -444.672580 where: bonds (distance) C4'-P energy: -90.610 bonds (distance) P-C4' energy: -71.574 flat angles C4'-P-C4' energy: -94.994 flat angles P-C4'-P energy: -71.391 tors. eta vs tors. theta energy: -116.103 Dist. restrs. and SS energy: 14.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1531.005887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.005887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.880130 (E_RNA) where: Base-Base interactions energy: -1114.528 where: short stacking energy: -420.487 Base-Backbone interact. energy: 5.761 local terms energy: -425.113291 where: bonds (distance) C4'-P energy: -70.979 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -96.040 flat angles P-C4'-P energy: -65.340 tors. eta vs tors. theta energy: -122.383 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1473.594476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.594476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.684185 (E_RNA) where: Base-Base interactions energy: -1063.552 where: short stacking energy: -432.570 Base-Backbone interact. energy: -3.531 local terms energy: -417.600751 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -77.491 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -122.919 Dist. restrs. and SS energy: 11.090 (S_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: 424 Temperature: 1.150000 Total energy: -1414.096567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.096567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.339190 (E_RNA) where: Base-Base interactions energy: -1044.447 where: short stacking energy: -434.337 Base-Backbone interact. energy: 1.938 local terms energy: -393.830381 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -90.572 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -119.459 Dist. restrs. and SS energy: 22.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1319.359398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.359398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.176164 (E_RNA) where: Base-Base interactions energy: -948.299 where: short stacking energy: -380.607 Base-Backbone interact. energy: -2.600 local terms energy: -394.277799 where: bonds (distance) C4'-P energy: -75.101 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -88.418 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -104.341 Dist. restrs. and SS energy: 25.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1321.335869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.335869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.511865 (E_RNA) where: Base-Base interactions energy: -972.516 where: short stacking energy: -369.355 Base-Backbone interact. energy: -2.101 local terms energy: -356.894588 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -90.807 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -95.027 Dist. restrs. and SS energy: 10.176 (S_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: 424 Temperature: 1.300000 Total energy: -1305.658121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.658121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.318199 (E_RNA) where: Base-Base interactions energy: -953.895 where: short stacking energy: -392.900 Base-Backbone interact. energy: -0.672 local terms energy: -371.751111 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -99.282 Dist. restrs. and SS energy: 20.660 (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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1209.378664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.378664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.777650 (E_RNA) where: Base-Base interactions energy: -883.879 where: short stacking energy: -337.115 Base-Backbone interact. energy: -0.659 local terms energy: -350.239606 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -82.794 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: 25.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1609.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.241689 (E_RNA) where: Base-Base interactions energy: -1158.551 where: short stacking energy: -470.790 Base-Backbone interact. energy: 1.939 local terms energy: -458.629516 where: bonds (distance) C4'-P energy: -89.711 bonds (distance) P-C4' energy: -85.110 flat angles C4'-P-C4' energy: -96.986 flat angles P-C4'-P energy: -61.997 tors. eta vs tors. theta energy: -124.825 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1571.937385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.937385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.869923 (E_RNA) where: Base-Base interactions energy: -1120.561 where: short stacking energy: -455.023 Base-Backbone interact. energy: -2.454 local terms energy: -461.854514 where: bonds (distance) C4'-P energy: -84.895 bonds (distance) P-C4' energy: -80.543 flat angles C4'-P-C4' energy: -99.735 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -129.418 Dist. restrs. and SS energy: 12.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1509.014617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.014617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.547535 (E_RNA) where: Base-Base interactions energy: -1103.723 where: short stacking energy: -435.463 Base-Backbone interact. energy: -1.539 local terms energy: -417.285512 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -87.026 flat angles C4'-P-C4' energy: -92.224 flat angles P-C4'-P energy: -55.549 tors. eta vs tors. theta energy: -112.927 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1521.459926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.459926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.468904 (E_RNA) where: Base-Base interactions energy: -1111.720 where: short stacking energy: -439.518 Base-Backbone interact. energy: -3.431 local terms energy: -416.318577 where: bonds (distance) C4'-P energy: -79.005 bonds (distance) P-C4' energy: -70.658 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -127.690 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1504.755775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.755775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.741069 (E_RNA) where: Base-Base interactions energy: -1097.647 where: short stacking energy: -414.293 Base-Backbone interact. energy: -0.620 local terms energy: -410.473879 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -81.247 flat angles C4'-P-C4' energy: -93.812 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -111.989 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1393.363756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.363756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.537153 (E_RNA) where: Base-Base interactions energy: -1024.102 where: short stacking energy: -426.082 Base-Backbone interact. energy: -0.444 local terms energy: -392.991183 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -94.494 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -116.232 Dist. restrs. and SS energy: 24.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1355.561982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.561982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.762514 (E_RNA) where: Base-Base interactions energy: -979.125 where: short stacking energy: -399.970 Base-Backbone interact. energy: 1.470 local terms energy: -394.106818 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -78.500 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -107.212 Dist. restrs. and SS energy: 16.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1356.969764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.969764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.849515 (E_RNA) where: Base-Base interactions energy: -997.521 where: short stacking energy: -387.345 Base-Backbone interact. energy: 4.935 local terms energy: -375.263489 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -85.474 flat angles P-C4'-P energy: -56.242 tors. eta vs tors. theta energy: -105.881 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1297.950641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.950641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.885944 (E_RNA) where: Base-Base interactions energy: -934.993 where: short stacking energy: -362.620 Base-Backbone interact. energy: -2.128 local terms energy: -378.764713 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -89.489 flat angles P-C4'-P energy: -67.499 tors. eta vs tors. theta energy: -96.607 Dist. restrs. and SS energy: 17.935 (S_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: 425 Temperature: 1.350000 Total energy: -1204.777615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.777615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.663163 (E_RNA) where: Base-Base interactions energy: -886.064 where: short stacking energy: -343.069 Base-Backbone interact. energy: -0.386 local terms energy: -339.212790 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -76.254 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -100.833 Dist. restrs. and SS energy: 20.886 (S_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: 426 Temperature: 0.900000 Total energy: -1621.683188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.683188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.811210 (E_RNA) where: Base-Base interactions energy: -1167.527 where: short stacking energy: -464.070 Base-Backbone interact. energy: -0.719 local terms energy: -458.565649 where: bonds (distance) C4'-P energy: -76.942 bonds (distance) P-C4' energy: -89.543 flat angles C4'-P-C4' energy: -103.741 flat angles P-C4'-P energy: -61.031 tors. eta vs tors. theta energy: -127.308 Dist. restrs. and SS energy: 5.128 (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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1580.857628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.857628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.399236 (E_RNA) where: Base-Base interactions energy: -1140.801 where: short stacking energy: -454.946 Base-Backbone interact. energy: -2.916 local terms energy: -445.682372 where: bonds (distance) C4'-P energy: -80.446 bonds (distance) P-C4' energy: -83.061 flat angles C4'-P-C4' energy: -95.712 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -122.758 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1555.440992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.440992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.620506 (E_RNA) where: Base-Base interactions energy: -1126.476 where: short stacking energy: -454.392 Base-Backbone interact. energy: 3.929 local terms energy: -444.073355 where: bonds (distance) C4'-P energy: -81.099 bonds (distance) P-C4' energy: -89.438 flat angles C4'-P-C4' energy: -94.176 flat angles P-C4'-P energy: -58.127 tors. eta vs tors. theta energy: -121.233 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1469.744993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.744993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.176759 (E_RNA) where: Base-Base interactions energy: -1060.695 where: short stacking energy: -412.920 Base-Backbone interact. energy: 1.895 local terms energy: -424.377574 where: bonds (distance) C4'-P energy: -77.768 bonds (distance) P-C4' energy: -82.956 flat angles C4'-P-C4' energy: -92.418 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -107.723 Dist. restrs. and SS energy: 13.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1468.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.690417 (E_RNA) where: Base-Base interactions energy: -1072.751 where: short stacking energy: -431.499 Base-Backbone interact. energy: 0.648 local terms energy: -402.587071 where: bonds (distance) C4'-P energy: -71.156 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -86.269 flat angles P-C4'-P energy: -57.416 tors. eta vs tors. theta energy: -118.078 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1378.522750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.522750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.303888 (E_RNA) where: Base-Base interactions energy: -1009.294 where: short stacking energy: -404.538 Base-Backbone interact. energy: -1.386 local terms energy: -386.624366 where: bonds (distance) C4'-P energy: -66.590 bonds (distance) P-C4' energy: -70.174 flat angles C4'-P-C4' energy: -82.534 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -109.263 Dist. restrs. and SS energy: 18.781 (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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1329.931637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.931637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.588028 (E_RNA) where: Base-Base interactions energy: -954.712 where: short stacking energy: -379.021 Base-Backbone interact. energy: -3.632 local terms energy: -385.244303 where: bonds (distance) C4'-P energy: -82.421 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -78.027 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -95.345 Dist. restrs. and SS energy: 13.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1318.643654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.643654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.811550 (E_RNA) where: Base-Base interactions energy: -957.380 where: short stacking energy: -376.642 Base-Backbone interact. energy: -1.178 local terms energy: -377.253590 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -83.309 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -109.530 Dist. restrs. and SS energy: 17.168 (S_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: 426 Temperature: 1.300000 Total energy: -1333.305110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.305110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.984522 (E_RNA) where: Base-Base interactions energy: -976.888 where: short stacking energy: -380.218 Base-Backbone interact. energy: -2.234 local terms energy: -365.862317 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -82.948 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -100.907 Dist. restrs. and SS energy: 11.679 (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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1208.776334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.776334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.118051 (E_RNA) where: Base-Base interactions energy: -879.038 where: short stacking energy: -349.410 Base-Backbone interact. energy: -1.739 local terms energy: -345.341330 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: 17.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1601.188228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.188228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.732356 (E_RNA) where: Base-Base interactions energy: -1142.163 where: short stacking energy: -453.815 Base-Backbone interact. energy: -1.419 local terms energy: -462.150242 where: bonds (distance) C4'-P energy: -86.457 bonds (distance) P-C4' energy: -83.935 flat angles C4'-P-C4' energy: -91.265 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -128.699 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1586.517169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.172385 (E_RNA) where: Base-Base interactions energy: -1146.981 where: short stacking energy: -478.017 Base-Backbone interact. energy: 0.075 local terms energy: -450.266620 where: bonds (distance) C4'-P energy: -84.377 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -91.062 flat angles P-C4'-P energy: -67.886 tors. eta vs tors. theta energy: -133.958 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1552.757743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.757743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.084432 (E_RNA) where: Base-Base interactions energy: -1111.471 where: short stacking energy: -466.466 Base-Backbone interact. energy: 1.715 local terms energy: -452.328858 where: bonds (distance) C4'-P energy: -81.345 bonds (distance) P-C4' energy: -88.164 flat angles C4'-P-C4' energy: -90.768 flat angles P-C4'-P energy: -57.119 tors. eta vs tors. theta energy: -134.932 Dist. restrs. and SS energy: 9.327 (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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1502.252977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.252977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.050445 (E_RNA) where: Base-Base interactions energy: -1070.698 where: short stacking energy: -443.660 Base-Backbone interact. energy: -3.362 local terms energy: -435.990325 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -93.081 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -126.578 Dist. restrs. and SS energy: 7.797 (S_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: 427 Temperature: 1.100000 Total energy: -1455.609262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.609262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.353611 (E_RNA) where: Base-Base interactions energy: -1072.393 where: short stacking energy: -425.006 Base-Backbone interact. energy: -1.892 local terms energy: -394.068811 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -88.816 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -116.380 Dist. restrs. and SS energy: 12.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1422.407368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.407368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.797480 (E_RNA) where: Base-Base interactions energy: -1038.887 where: short stacking energy: -407.131 Base-Backbone interact. energy: -0.184 local terms energy: -401.725878 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -75.066 flat angles C4'-P-C4' energy: -87.368 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -116.691 Dist. restrs. and SS energy: 18.390 (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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1333.927483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.927483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.099788 (E_RNA) where: Base-Base interactions energy: -941.654 where: short stacking energy: -372.026 Base-Backbone interact. energy: -0.168 local terms energy: -412.277730 where: bonds (distance) C4'-P energy: -78.258 bonds (distance) P-C4' energy: -83.021 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -99.205 Dist. restrs. and SS energy: 20.172 (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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1377.365254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.365254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.206296 (E_RNA) where: Base-Base interactions energy: -1011.932 where: short stacking energy: -392.169 Base-Backbone interact. energy: -1.837 local terms energy: -378.437543 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -79.725 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -107.008 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1281.886604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.886604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.867201 (E_RNA) where: Base-Base interactions energy: -915.987 where: short stacking energy: -359.529 Base-Backbone interact. energy: -1.200 local terms energy: -372.679514 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -89.651 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -98.681 Dist. restrs. and SS energy: 7.981 (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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1221.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.021762 (E_RNA) where: Base-Base interactions energy: -899.991 where: short stacking energy: -368.869 Base-Backbone interact. energy: -0.919 local terms energy: -347.111661 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -77.306 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -105.337 Dist. restrs. and SS energy: 26.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1626.016955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.016955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.882726 (E_RNA) where: Base-Base interactions energy: -1158.397 where: short stacking energy: -476.382 Base-Backbone interact. energy: -0.996 local terms energy: -469.489500 where: bonds (distance) C4'-P energy: -80.485 bonds (distance) P-C4' energy: -79.709 flat angles C4'-P-C4' energy: -98.804 flat angles P-C4'-P energy: -77.420 tors. eta vs tors. theta energy: -133.072 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1572.003801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.003801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.293353 (E_RNA) where: Base-Base interactions energy: -1134.326 where: short stacking energy: -449.053 Base-Backbone interact. energy: -3.807 local terms energy: -445.160850 where: bonds (distance) C4'-P energy: -79.576 bonds (distance) P-C4' energy: -79.957 flat angles C4'-P-C4' energy: -101.386 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -123.051 Dist. restrs. and SS energy: 11.290 (S_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: 428 Temperature: 1.000000 Total energy: -1541.104586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.104586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.055454 (E_RNA) where: Base-Base interactions energy: -1111.634 where: short stacking energy: -457.115 Base-Backbone interact. energy: -2.107 local terms energy: -435.314278 where: bonds (distance) C4'-P energy: -75.047 bonds (distance) P-C4' energy: -71.726 flat angles C4'-P-C4' energy: -88.844 flat angles P-C4'-P energy: -71.647 tors. eta vs tors. theta energy: -128.051 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1510.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.163240 (E_RNA) where: Base-Base interactions energy: -1090.727 where: short stacking energy: -450.958 Base-Backbone interact. energy: 4.660 local terms energy: -433.095921 where: bonds (distance) C4'-P energy: -76.806 bonds (distance) P-C4' energy: -76.552 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -130.447 Dist. restrs. and SS energy: 8.409 (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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1479.014094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.014094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.857361 (E_RNA) where: Base-Base interactions energy: -1056.195 where: short stacking energy: -419.729 Base-Backbone interact. energy: -4.307 local terms energy: -431.354818 where: bonds (distance) C4'-P energy: -80.334 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -86.787 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -118.859 Dist. restrs. and SS energy: 12.843 (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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1407.054494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.054494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.957810 (E_RNA) where: Base-Base interactions energy: -1024.947 where: short stacking energy: -419.890 Base-Backbone interact. energy: -0.635 local terms energy: -401.375857 where: bonds (distance) C4'-P energy: -75.728 bonds (distance) P-C4' energy: -75.480 flat angles C4'-P-C4' energy: -81.887 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -114.643 Dist. restrs. and SS energy: 19.903 (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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1381.950103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.950103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.488325 (E_RNA) where: Base-Base interactions energy: -1016.643 where: short stacking energy: -396.435 Base-Backbone interact. energy: 0.445 local terms energy: -385.290261 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -74.687 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -110.867 Dist. restrs. and SS energy: 19.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1269.932343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.932343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.273936 (E_RNA) where: Base-Base interactions energy: -916.464 where: short stacking energy: -376.776 Base-Backbone interact. energy: -0.943 local terms energy: -370.866972 where: bonds (distance) C4'-P energy: -65.319 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -88.115 flat angles P-C4'-P energy: -67.251 tors. eta vs tors. theta energy: -101.172 Dist. restrs. and SS energy: 18.342 (S_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: 428 Temperature: 1.300000 Total energy: -1279.102401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.102401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.255400 (E_RNA) where: Base-Base interactions energy: -929.181 where: short stacking energy: -361.534 Base-Backbone interact. energy: -2.652 local terms energy: -366.422486 where: bonds (distance) C4'-P energy: -67.724 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -88.390 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -99.430 Dist. restrs. and SS energy: 19.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1187.600349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.600349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.385664 (E_RNA) where: Base-Base interactions energy: -875.572 where: short stacking energy: -344.161 Base-Backbone interact. energy: -0.410 local terms energy: -335.404073 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -68.734 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -102.941 Dist. restrs. and SS energy: 23.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1587.075056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.075056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.242662 (E_RNA) where: Base-Base interactions energy: -1132.023 where: short stacking energy: -467.220 Base-Backbone interact. energy: -1.273 local terms energy: -458.947263 where: bonds (distance) C4'-P energy: -79.038 bonds (distance) P-C4' energy: -85.645 flat angles C4'-P-C4' energy: -98.664 flat angles P-C4'-P energy: -67.303 tors. eta vs tors. theta energy: -128.298 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1576.689181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.689181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.592881 (E_RNA) where: Base-Base interactions energy: -1131.066 where: short stacking energy: -450.085 Base-Backbone interact. energy: -0.909 local terms energy: -455.617530 where: bonds (distance) C4'-P energy: -81.112 bonds (distance) P-C4' energy: -85.891 flat angles C4'-P-C4' energy: -94.160 flat angles P-C4'-P energy: -65.823 tors. eta vs tors. theta energy: -128.631 Dist. restrs. and SS energy: 10.904 (S_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: 429 Temperature: 1.000000 Total energy: -1556.305937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.305937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.590490 (E_RNA) where: Base-Base interactions energy: -1117.948 where: short stacking energy: -454.976 Base-Backbone interact. energy: 2.090 local terms energy: -445.732492 where: bonds (distance) C4'-P energy: -77.942 bonds (distance) P-C4' energy: -82.656 flat angles C4'-P-C4' energy: -92.337 flat angles P-C4'-P energy: -66.924 tors. eta vs tors. theta energy: -125.874 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1520.613776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.613776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.946332 (E_RNA) where: Base-Base interactions energy: -1104.460 where: short stacking energy: -446.507 Base-Backbone interact. energy: -1.940 local terms energy: -427.547054 where: bonds (distance) C4'-P energy: -79.503 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -85.921 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -123.554 Dist. restrs. and SS energy: 13.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1442.544556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.544556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.210326 (E_RNA) where: Base-Base interactions energy: -1044.969 where: short stacking energy: -421.614 Base-Backbone interact. energy: -0.986 local terms energy: -414.255469 where: bonds (distance) C4'-P energy: -76.858 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -94.067 flat angles P-C4'-P energy: -60.718 tors. eta vs tors. theta energy: -114.270 Dist. restrs. and SS energy: 17.666 (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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1401.910833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.910833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.025031 (E_RNA) where: Base-Base interactions energy: -1001.974 where: short stacking energy: -411.705 Base-Backbone interact. energy: 3.141 local terms energy: -415.191733 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -79.491 flat angles C4'-P-C4' energy: -89.080 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -107.925 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1368.858220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.858220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.219999 (E_RNA) where: Base-Base interactions energy: -1003.510 where: short stacking energy: -398.861 Base-Backbone interact. energy: -0.886 local terms energy: -375.824215 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -85.420 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -112.815 Dist. restrs. and SS energy: 11.362 (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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1345.145826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.145826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.464753 (E_RNA) where: Base-Base interactions energy: -985.017 where: short stacking energy: -401.416 Base-Backbone interact. energy: -2.703 local terms energy: -375.744389 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -68.188 flat angles C4'-P-C4' energy: -84.920 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -113.050 Dist. restrs. and SS energy: 18.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1263.780994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.780994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.314063 (E_RNA) where: Base-Base interactions energy: -913.894 where: short stacking energy: -352.496 Base-Backbone interact. energy: 4.421 local terms energy: -374.841235 where: bonds (distance) C4'-P energy: -71.747 bonds (distance) P-C4' energy: -84.119 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -47.358 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 20.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1159.556347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.556347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.300659 (E_RNA) where: Base-Base interactions energy: -844.556 where: short stacking energy: -335.001 Base-Backbone interact. energy: 2.191 local terms energy: -347.936055 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -89.305 Dist. restrs. and SS energy: 30.744 (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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1588.941765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.941765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.562969 (E_RNA) where: Base-Base interactions energy: -1126.112 where: short stacking energy: -456.112 Base-Backbone interact. energy: 0.871 local terms energy: -466.321951 where: bonds (distance) C4'-P energy: -76.901 bonds (distance) P-C4' energy: -91.800 flat angles C4'-P-C4' energy: -100.202 flat angles P-C4'-P energy: -69.529 tors. eta vs tors. theta energy: -127.889 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1557.215762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.215762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.696939 (E_RNA) where: Base-Base interactions energy: -1097.351 where: short stacking energy: -440.271 Base-Backbone interact. energy: -1.714 local terms energy: -469.631039 where: bonds (distance) C4'-P energy: -90.810 bonds (distance) P-C4' energy: -94.883 flat angles C4'-P-C4' energy: -94.113 flat angles P-C4'-P energy: -65.644 tors. eta vs tors. theta energy: -124.180 Dist. restrs. and SS energy: 11.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1581.505831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.505831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.061509 (E_RNA) where: Base-Base interactions energy: -1123.128 where: short stacking energy: -467.422 Base-Backbone interact. energy: -2.003 local terms energy: -461.930277 where: bonds (distance) C4'-P energy: -86.167 bonds (distance) P-C4' energy: -82.374 flat angles C4'-P-C4' energy: -103.146 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -132.687 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: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1520.093785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.093785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.619241 (E_RNA) where: Base-Base interactions energy: -1098.586 where: short stacking energy: -452.393 Base-Backbone interact. energy: -0.793 local terms energy: -430.240571 where: bonds (distance) C4'-P energy: -70.681 bonds (distance) P-C4' energy: -82.164 flat angles C4'-P-C4' energy: -86.414 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -127.651 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1473.517001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.517001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.186014 (E_RNA) where: Base-Base interactions energy: -1098.643 where: short stacking energy: -441.691 Base-Backbone interact. energy: 1.223 local terms energy: -398.766064 where: bonds (distance) C4'-P energy: -64.458 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -120.227 Dist. restrs. and SS energy: 22.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1410.702082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.702082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.692944 (E_RNA) where: Base-Base interactions energy: -1010.602 where: short stacking energy: -412.535 Base-Backbone interact. energy: -1.086 local terms energy: -417.005564 where: bonds (distance) C4'-P energy: -85.854 bonds (distance) P-C4' energy: -78.958 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -109.684 Dist. restrs. and SS energy: 17.991 (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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1335.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.986352 (E_RNA) where: Base-Base interactions energy: -984.304 where: short stacking energy: -397.031 Base-Backbone interact. energy: -2.367 local terms energy: -366.315116 where: bonds (distance) C4'-P energy: -76.503 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -95.764 Dist. restrs. and SS energy: 17.771 (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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1310.328394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.493988 (E_RNA) where: Base-Base interactions energy: -926.076 where: short stacking energy: -368.679 Base-Backbone interact. energy: 2.381 local terms energy: -398.798490 where: bonds (distance) C4'-P energy: -85.436 bonds (distance) P-C4' energy: -70.748 flat angles C4'-P-C4' energy: -91.789 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -94.975 Dist. restrs. and SS energy: 12.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1316.728681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.728681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.002995 (E_RNA) where: Base-Base interactions energy: -960.444 where: short stacking energy: -382.023 Base-Backbone interact. energy: -0.122 local terms energy: -381.437534 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -65.235 flat angles C4'-P-C4' energy: -92.186 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -106.638 Dist. restrs. and SS energy: 25.274 (S_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: 430 Temperature: 1.350000 Total energy: -1213.013205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.013205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.537228 (E_RNA) where: Base-Base interactions energy: -914.439 where: short stacking energy: -369.028 Base-Backbone interact. energy: 0.018 local terms energy: -330.116404 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -98.115 Dist. restrs. and SS energy: 31.524 (S_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: 431 Temperature: 0.900000 Total energy: -1615.992454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.992454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.963732 (E_RNA) where: Base-Base interactions energy: -1166.811 where: short stacking energy: -495.272 Base-Backbone interact. energy: -1.828 local terms energy: -454.324544 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -78.689 flat angles C4'-P-C4' energy: -96.271 flat angles P-C4'-P energy: -67.844 tors. eta vs tors. theta energy: -138.298 Dist. restrs. and SS energy: 6.971 (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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1578.500508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.500508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.051770 (E_RNA) where: Base-Base interactions energy: -1147.112 where: short stacking energy: -460.121 Base-Backbone interact. energy: -1.799 local terms energy: -442.140997 where: bonds (distance) C4'-P energy: -77.220 bonds (distance) P-C4' energy: -86.897 flat angles C4'-P-C4' energy: -93.134 flat angles P-C4'-P energy: -61.725 tors. eta vs tors. theta energy: -123.165 Dist. restrs. and SS energy: 12.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1542.431682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.431682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.910541 (E_RNA) where: Base-Base interactions energy: -1114.987 where: short stacking energy: -440.271 Base-Backbone interact. energy: 1.079 local terms energy: -433.002541 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -80.295 flat angles C4'-P-C4' energy: -98.346 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -127.975 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: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1481.942278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.942278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.552596 (E_RNA) where: Base-Base interactions energy: -1085.609 where: short stacking energy: -415.315 Base-Backbone interact. energy: -2.876 local terms energy: -404.066890 where: bonds (distance) C4'-P energy: -71.273 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -87.090 flat angles P-C4'-P energy: -61.787 tors. eta vs tors. theta energy: -114.038 Dist. restrs. and SS energy: 10.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1489.285774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.285774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.104562 (E_RNA) where: Base-Base interactions energy: -1081.943 where: short stacking energy: -428.597 Base-Backbone interact. energy: 0.482 local terms energy: -421.644086 where: bonds (distance) C4'-P energy: -78.105 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -84.658 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -122.289 Dist. restrs. and SS energy: 13.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1435.237139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.237139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.808885 (E_RNA) where: Base-Base interactions energy: -1052.419 where: short stacking energy: -411.060 Base-Backbone interact. energy: 0.690 local terms energy: -399.080042 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -70.088 flat angles C4'-P-C4' energy: -89.780 flat angles P-C4'-P energy: -58.831 tors. eta vs tors. theta energy: -109.692 Dist. restrs. and SS energy: 15.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1371.845643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.845643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.568200 (E_RNA) where: Base-Base interactions energy: -993.385 where: short stacking energy: -405.242 Base-Backbone interact. energy: -1.386 local terms energy: -391.797262 where: bonds (distance) C4'-P energy: -84.483 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -81.825 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -103.771 Dist. restrs. and SS energy: 14.723 (S_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: 431 Temperature: 1.250000 Total energy: -1330.621800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.621800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.333260 (E_RNA) where: Base-Base interactions energy: -972.598 where: short stacking energy: -378.830 Base-Backbone interact. energy: 0.094 local terms energy: -369.829291 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -62.123 tors. eta vs tors. theta energy: -99.391 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1243.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.839660 (E_RNA) where: Base-Base interactions energy: -890.178 where: short stacking energy: -345.394 Base-Backbone interact. energy: -0.840 local terms energy: -362.821813 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -63.668 tors. eta vs tors. theta energy: -85.837 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1183.382409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.382409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.595387 (E_RNA) where: Base-Base interactions energy: -909.301 where: short stacking energy: -349.490 Base-Backbone interact. energy: 0.983 local terms energy: -300.277651 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -78.490 Dist. restrs. and SS energy: 25.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1610.048629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.048629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.762068 (E_RNA) where: Base-Base interactions energy: -1174.613 where: short stacking energy: -487.788 Base-Backbone interact. energy: -1.081 local terms energy: -443.067690 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -88.323 flat angles C4'-P-C4' energy: -95.903 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -133.089 Dist. restrs. and SS energy: 8.713 (S_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: 432 Temperature: 0.950000 Total energy: -1580.493856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.493856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.055694 (E_RNA) where: Base-Base interactions energy: -1138.411 where: short stacking energy: -466.670 Base-Backbone interact. energy: -2.758 local terms energy: -447.886400 where: bonds (distance) C4'-P energy: -80.028 bonds (distance) P-C4' energy: -81.814 flat angles C4'-P-C4' energy: -94.093 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -129.129 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1539.032309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.032309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.593471 (E_RNA) where: Base-Base interactions energy: -1123.936 where: short stacking energy: -449.520 Base-Backbone interact. energy: 1.067 local terms energy: -421.725010 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -93.635 flat angles P-C4'-P energy: -68.879 tors. eta vs tors. theta energy: -121.694 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1458.694365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.694365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.549970 (E_RNA) where: Base-Base interactions energy: -1068.402 where: short stacking energy: -431.413 Base-Backbone interact. energy: -1.938 local terms energy: -404.209965 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -90.929 flat angles P-C4'-P energy: -59.320 tors. eta vs tors. theta energy: -114.015 Dist. restrs. and SS energy: 15.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1465.529276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.529276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.065706 (E_RNA) where: Base-Base interactions energy: -1069.966 where: short stacking energy: -438.068 Base-Backbone interact. energy: -0.408 local terms energy: -407.692075 where: bonds (distance) C4'-P energy: -75.312 bonds (distance) P-C4' energy: -71.971 flat angles C4'-P-C4' energy: -89.092 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -125.139 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1412.078453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.078453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.653014 (E_RNA) where: Base-Base interactions energy: -1018.338 where: short stacking energy: -411.459 Base-Backbone interact. energy: 0.924 local terms energy: -410.239371 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -88.345 flat angles P-C4'-P energy: -63.159 tors. eta vs tors. theta energy: -117.078 Dist. restrs. and SS energy: 15.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1369.522528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.522528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.303260 (E_RNA) where: Base-Base interactions energy: -998.806 where: short stacking energy: -406.298 Base-Backbone interact. energy: -2.073 local terms energy: -385.423633 where: bonds (distance) C4'-P energy: -66.694 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -110.416 Dist. restrs. and SS energy: 16.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1291.767763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.792255 (E_RNA) where: Base-Base interactions energy: -936.557 where: short stacking energy: -368.665 Base-Backbone interact. energy: -0.959 local terms energy: -376.275705 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -89.589 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -95.675 Dist. restrs. and SS energy: 22.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1237.876636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.876636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.617540 (E_RNA) where: Base-Base interactions energy: -894.300 where: short stacking energy: -351.253 Base-Backbone interact. energy: 3.876 local terms energy: -365.193203 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -62.209 tors. eta vs tors. theta energy: -91.385 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1184.955872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.955872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.509628 (E_RNA) where: Base-Base interactions energy: -875.644 where: short stacking energy: -350.026 Base-Backbone interact. energy: 3.152 local terms energy: -331.017530 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 18.554 (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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1603.690268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.690268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.343572 (E_RNA) where: Base-Base interactions energy: -1162.841 where: short stacking energy: -482.411 Base-Backbone interact. energy: -2.170 local terms energy: -450.333461 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -84.283 flat angles C4'-P-C4' energy: -88.027 flat angles P-C4'-P energy: -66.796 tors. eta vs tors. theta energy: -135.232 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1552.847755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.847755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.602286 (E_RNA) where: Base-Base interactions energy: -1124.442 where: short stacking energy: -444.945 Base-Backbone interact. energy: 1.158 local terms energy: -437.317828 where: bonds (distance) C4'-P energy: -75.192 bonds (distance) P-C4' energy: -91.179 flat angles C4'-P-C4' energy: -97.526 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -118.394 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1564.446438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.446438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.091446 (E_RNA) where: Base-Base interactions energy: -1138.136 where: short stacking energy: -463.574 Base-Backbone interact. energy: 3.715 local terms energy: -437.670879 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -81.818 flat angles C4'-P-C4' energy: -96.625 flat angles P-C4'-P energy: -56.306 tors. eta vs tors. theta energy: -132.824 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1514.444862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.444862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.488787 (E_RNA) where: Base-Base interactions energy: -1107.513 where: short stacking energy: -461.792 Base-Backbone interact. energy: 2.421 local terms energy: -426.397642 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -85.442 flat angles C4'-P-C4' energy: -93.350 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -118.356 Dist. restrs. and SS energy: 17.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1486.555919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.555919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.112019 (E_RNA) where: Base-Base interactions energy: -1084.472 where: short stacking energy: -418.704 Base-Backbone interact. energy: -3.829 local terms energy: -410.810983 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -78.715 flat angles P-C4'-P energy: -68.504 tors. eta vs tors. theta energy: -117.976 Dist. restrs. and SS energy: 12.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1397.219436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.219436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.915787 (E_RNA) where: Base-Base interactions energy: -1020.426 where: short stacking energy: -388.141 Base-Backbone interact. energy: -2.038 local terms energy: -388.452336 where: bonds (distance) C4'-P energy: -72.870 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -81.812 flat angles P-C4'-P energy: -57.866 tors. eta vs tors. theta energy: -102.622 Dist. restrs. and SS energy: 13.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1364.266649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.266649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.434241 (E_RNA) where: Base-Base interactions energy: -1000.801 where: short stacking energy: -399.089 Base-Backbone interact. energy: -0.545 local terms energy: -377.089039 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -107.730 Dist. restrs. and SS energy: 14.168 (S_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: 433 Temperature: 1.250000 Total energy: -1270.930010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.930010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.685470 (E_RNA) where: Base-Base interactions energy: -920.148 where: short stacking energy: -365.659 Base-Backbone interact. energy: 2.398 local terms energy: -367.935177 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -79.940 flat angles C4'-P-C4' energy: -83.995 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -101.975 Dist. restrs. and SS energy: 14.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1294.071801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.833251 (E_RNA) where: Base-Base interactions energy: -983.426 where: short stacking energy: -389.007 Base-Backbone interact. energy: -0.216 local terms energy: -332.190774 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -107.756 Dist. restrs. and SS energy: 21.761 (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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1180.877237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.877237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.443808 (E_RNA) where: Base-Base interactions energy: -859.749 where: short stacking energy: -345.372 Base-Backbone interact. energy: 4.174 local terms energy: -340.868971 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -96.493 Dist. restrs. and SS energy: 15.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1595.935121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.935121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.525273 (E_RNA) where: Base-Base interactions energy: -1155.869 where: short stacking energy: -459.886 Base-Backbone interact. energy: -0.774 local terms energy: -449.882746 where: bonds (distance) C4'-P energy: -88.483 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -95.267 flat angles P-C4'-P energy: -65.894 tors. eta vs tors. theta energy: -125.064 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1564.318626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.318626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.574753 (E_RNA) where: Base-Base interactions energy: -1123.848 where: short stacking energy: -453.419 Base-Backbone interact. energy: -2.390 local terms energy: -445.336612 where: bonds (distance) C4'-P energy: -88.882 bonds (distance) P-C4' energy: -84.053 flat angles C4'-P-C4' energy: -89.284 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -125.367 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1530.974589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.974589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.548935 (E_RNA) where: Base-Base interactions energy: -1100.440 where: short stacking energy: -462.431 Base-Backbone interact. energy: -3.108 local terms energy: -438.001168 where: bonds (distance) C4'-P energy: -80.523 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -92.176 flat angles P-C4'-P energy: -61.592 tors. eta vs tors. theta energy: -127.035 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1497.993903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.993903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.462366 (E_RNA) where: Base-Base interactions energy: -1092.038 where: short stacking energy: -452.608 Base-Backbone interact. energy: 1.609 local terms energy: -422.032667 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -83.568 flat angles C4'-P-C4' energy: -96.490 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: -115.827 Dist. restrs. and SS energy: 14.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1468.202003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.202003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.889969 (E_RNA) where: Base-Base interactions energy: -1059.237 where: short stacking energy: -447.394 Base-Backbone interact. energy: -2.160 local terms energy: -416.493603 where: bonds (distance) C4'-P energy: -69.540 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -92.580 flat angles P-C4'-P energy: -60.759 tors. eta vs tors. theta energy: -124.881 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1369.642501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.642501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.431424 (E_RNA) where: Base-Base interactions energy: -988.511 where: short stacking energy: -386.392 Base-Backbone interact. energy: 1.094 local terms energy: -397.014586 where: bonds (distance) C4'-P energy: -76.664 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -81.989 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -107.465 Dist. restrs. and SS energy: 14.789 (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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1386.925696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.925696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.574647 (E_RNA) where: Base-Base interactions energy: -990.808 where: short stacking energy: -380.976 Base-Backbone interact. energy: -1.111 local terms energy: -405.655743 where: bonds (distance) C4'-P energy: -90.826 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -82.501 flat angles P-C4'-P energy: -58.893 tors. eta vs tors. theta energy: -109.523 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1288.737755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.737755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.731429 (E_RNA) where: Base-Base interactions energy: -955.186 where: short stacking energy: -368.102 Base-Backbone interact. energy: 8.010 local terms energy: -350.556324 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -79.272 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1304.272657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.272657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.431363 (E_RNA) where: Base-Base interactions energy: -959.858 where: short stacking energy: -371.775 Base-Backbone interact. energy: 0.303 local terms energy: -362.875783 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -80.365 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -91.925 Dist. restrs. and SS energy: 18.159 (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: 434 Temperature: 1.350000 Total energy: -1175.686967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.686967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.038778 (E_RNA) where: Base-Base interactions energy: -873.670 where: short stacking energy: -353.842 Base-Backbone interact. energy: -5.190 local terms energy: -326.178685 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -74.706 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -100.775 Dist. restrs. and SS energy: 29.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1605.472972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.472972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.009656 (E_RNA) where: Base-Base interactions energy: -1146.632 where: short stacking energy: -462.794 Base-Backbone interact. energy: -2.794 local terms energy: -460.583586 where: bonds (distance) C4'-P energy: -79.659 bonds (distance) P-C4' energy: -84.350 flat angles C4'-P-C4' energy: -99.492 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -137.643 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1571.305474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.305474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.543886 (E_RNA) where: Base-Base interactions energy: -1131.580 where: short stacking energy: -459.383 Base-Backbone interact. energy: -2.413 local terms energy: -442.551019 where: bonds (distance) C4'-P energy: -74.518 bonds (distance) P-C4' energy: -82.186 flat angles C4'-P-C4' energy: -89.929 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -131.328 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1540.091220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.091220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.092979 (E_RNA) where: Base-Base interactions energy: -1108.112 where: short stacking energy: -426.971 Base-Backbone interact. energy: -3.127 local terms energy: -433.853780 where: bonds (distance) C4'-P energy: -74.861 bonds (distance) P-C4' energy: -84.509 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -70.504 tors. eta vs tors. theta energy: -113.595 Dist. restrs. and SS energy: 5.002 (S_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: 435 Temperature: 1.050000 Total energy: -1496.192490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.192490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.728831 (E_RNA) where: Base-Base interactions energy: -1083.990 where: short stacking energy: -441.458 Base-Backbone interact. energy: -0.916 local terms energy: -420.823182 where: bonds (distance) C4'-P energy: -80.424 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -87.732 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -128.116 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1445.062282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.062282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.711325 (E_RNA) where: Base-Base interactions energy: -1055.713 where: short stacking energy: -426.607 Base-Backbone interact. energy: -1.058 local terms energy: -408.940477 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -81.733 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -119.924 Dist. restrs. and SS energy: 20.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1408.328405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.328405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.795406 (E_RNA) where: Base-Base interactions energy: -1017.609 where: short stacking energy: -397.815 Base-Backbone interact. energy: 4.269 local terms energy: -405.455656 where: bonds (distance) C4'-P energy: -72.155 bonds (distance) P-C4' energy: -82.639 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -109.059 Dist. restrs. and SS energy: 10.467 (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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1352.963993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.963993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.735480 (E_RNA) where: Base-Base interactions energy: -979.801 where: short stacking energy: -386.906 Base-Backbone interact. energy: -1.737 local terms energy: -381.198135 where: bonds (distance) C4'-P energy: -77.792 bonds (distance) P-C4' energy: -78.743 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -106.251 Dist. restrs. and SS energy: 9.771 (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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1334.629500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.629500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.916144 (E_RNA) where: Base-Base interactions energy: -986.716 where: short stacking energy: -402.502 Base-Backbone interact. energy: -1.340 local terms energy: -360.860629 where: bonds (distance) C4'-P energy: -72.845 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -82.759 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -104.399 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1242.764948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.764948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.580097 (E_RNA) where: Base-Base interactions energy: -920.536 where: short stacking energy: -355.830 Base-Backbone interact. energy: -1.160 local terms energy: -352.883914 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -88.436 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 31.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1173.563001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.563001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.553601 (E_RNA) where: Base-Base interactions energy: -881.373 where: short stacking energy: -341.320 Base-Backbone interact. energy: -0.522 local terms energy: -309.658508 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: 17.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1602.822749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.822749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.462448 (E_RNA) where: Base-Base interactions energy: -1142.386 where: short stacking energy: -497.930 Base-Backbone interact. energy: -1.018 local terms energy: -467.058109 where: bonds (distance) C4'-P energy: -88.386 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -94.531 flat angles P-C4'-P energy: -72.245 tors. eta vs tors. theta energy: -139.591 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1597.065900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.065900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.413742 (E_RNA) where: Base-Base interactions energy: -1153.499 where: short stacking energy: -460.529 Base-Backbone interact. energy: 1.235 local terms energy: -449.148931 where: bonds (distance) C4'-P energy: -81.330 bonds (distance) P-C4' energy: -75.817 flat angles C4'-P-C4' energy: -88.932 flat angles P-C4'-P energy: -66.763 tors. eta vs tors. theta energy: -136.307 Dist. restrs. and SS energy: 4.348 (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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1519.881771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.881771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.995053 (E_RNA) where: Base-Base interactions energy: -1081.891 where: short stacking energy: -410.496 Base-Backbone interact. energy: -1.206 local terms energy: -440.898868 where: bonds (distance) C4'-P energy: -84.921 bonds (distance) P-C4' energy: -89.425 flat angles C4'-P-C4' energy: -84.148 flat angles P-C4'-P energy: -64.216 tors. eta vs tors. theta energy: -118.190 Dist. restrs. and SS energy: 4.113 (S_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: 436 Temperature: 1.050000 Total energy: -1487.941108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.941108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.114322 (E_RNA) where: Base-Base interactions energy: -1080.012 where: short stacking energy: -431.875 Base-Backbone interact. energy: -2.046 local terms energy: -417.056318 where: bonds (distance) C4'-P energy: -83.817 bonds (distance) P-C4' energy: -80.998 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -122.292 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1441.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.570242 (E_RNA) where: Base-Base interactions energy: -1041.684 where: short stacking energy: -414.965 Base-Backbone interact. energy: 1.407 local terms energy: -417.292940 where: bonds (distance) C4'-P energy: -81.783 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -86.018 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -116.937 Dist. restrs. and SS energy: 15.584 (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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1405.790907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.790907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.113222 (E_RNA) where: Base-Base interactions energy: -1028.856 where: short stacking energy: -406.431 Base-Backbone interact. energy: -0.047 local terms energy: -386.209983 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -75.510 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -107.307 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1347.449075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.449075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.643657 (E_RNA) where: Base-Base interactions energy: -961.738 where: short stacking energy: -375.915 Base-Backbone interact. energy: -2.581 local terms energy: -397.324188 where: bonds (distance) C4'-P energy: -74.274 bonds (distance) P-C4' energy: -75.767 flat angles C4'-P-C4' energy: -90.586 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -100.760 Dist. restrs. and SS energy: 14.195 (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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1369.301604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.301604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.153646 (E_RNA) where: Base-Base interactions energy: -1004.270 where: short stacking energy: -396.148 Base-Backbone interact. energy: 1.445 local terms energy: -382.328887 where: bonds (distance) C4'-P energy: -75.532 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -83.901 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -105.841 Dist. restrs. and SS energy: 15.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1251.099249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.099249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.231492 (E_RNA) where: Base-Base interactions energy: -916.144 where: short stacking energy: -378.892 Base-Backbone interact. energy: -1.481 local terms energy: -353.606326 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -99.474 Dist. restrs. and SS energy: 20.132 (S_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: 436 Temperature: 1.350000 Total energy: -1219.048763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.048763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.728175 (E_RNA) where: Base-Base interactions energy: -882.890 where: short stacking energy: -352.322 Base-Backbone interact. energy: 0.588 local terms energy: -360.426429 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -76.676 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -54.964 tors. eta vs tors. theta energy: -94.676 Dist. restrs. and SS energy: 23.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1597.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.550242 (E_RNA) where: Base-Base interactions energy: -1136.873 where: short stacking energy: -479.389 Base-Backbone interact. energy: -3.176 local terms energy: -473.501173 where: bonds (distance) C4'-P energy: -84.572 bonds (distance) P-C4' energy: -85.962 flat angles C4'-P-C4' energy: -100.582 flat angles P-C4'-P energy: -69.087 tors. eta vs tors. theta energy: -133.298 Dist. restrs. and SS energy: 15.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1578.304908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.304908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.513716 (E_RNA) where: Base-Base interactions energy: -1143.194 where: short stacking energy: -464.864 Base-Backbone interact. energy: -0.710 local terms energy: -440.610066 where: bonds (distance) C4'-P energy: -87.596 bonds (distance) P-C4' energy: -83.372 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -61.229 tors. eta vs tors. theta energy: -128.486 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1542.265509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.265509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.590012 (E_RNA) where: Base-Base interactions energy: -1100.901 where: short stacking energy: -433.175 Base-Backbone interact. energy: -2.248 local terms energy: -443.441221 where: bonds (distance) C4'-P energy: -83.184 bonds (distance) P-C4' energy: -83.064 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -71.953 tors. eta vs tors. theta energy: -122.743 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1479.242592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.242592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.774819 (E_RNA) where: Base-Base interactions energy: -1062.704 where: short stacking energy: -421.611 Base-Backbone interact. energy: -1.722 local terms energy: -423.348915 where: bonds (distance) C4'-P energy: -74.471 bonds (distance) P-C4' energy: -86.609 flat angles C4'-P-C4' energy: -88.610 flat angles P-C4'-P energy: -58.955 tors. eta vs tors. theta energy: -114.703 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1430.031812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.031812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.010086 (E_RNA) where: Base-Base interactions energy: -1038.944 where: short stacking energy: -407.274 Base-Backbone interact. energy: -1.413 local terms energy: -404.653303 where: bonds (distance) C4'-P energy: -83.308 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -83.127 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -108.316 Dist. restrs. and SS energy: 14.978 (S_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: 437 Temperature: 1.150000 Total energy: -1427.265481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.265481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.378225 (E_RNA) where: Base-Base interactions energy: -1024.229 where: short stacking energy: -395.762 Base-Backbone interact. energy: 7.346 local terms energy: -421.494966 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -79.140 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -63.006 tors. eta vs tors. theta energy: -115.759 Dist. restrs. and SS energy: 11.113 (S_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: 437 Temperature: 1.200000 Total energy: -1361.029280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.029280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.556767 (E_RNA) where: Base-Base interactions energy: -997.112 where: short stacking energy: -408.571 Base-Backbone interact. energy: -2.055 local terms energy: -385.390115 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -91.954 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -109.881 Dist. restrs. and SS energy: 23.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1306.537757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.537757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.827772 (E_RNA) where: Base-Base interactions energy: -951.929 where: short stacking energy: -374.855 Base-Backbone interact. energy: -2.057 local terms energy: -367.842440 where: bonds (distance) C4'-P energy: -73.805 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -83.588 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -100.659 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1247.807995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.807995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.375384 (E_RNA) where: Base-Base interactions energy: -912.891 where: short stacking energy: -348.949 Base-Backbone interact. energy: 0.941 local terms energy: -351.425041 where: bonds (distance) C4'-P energy: -71.611 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -85.225 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -91.972 Dist. restrs. and SS energy: 15.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1239.457851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.457851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.403030 (E_RNA) where: Base-Base interactions energy: -910.805 where: short stacking energy: -360.820 Base-Backbone interact. energy: 1.729 local terms energy: -343.326801 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -69.810 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -106.242 Dist. restrs. and SS energy: 12.945 (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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1590.706043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.706043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.957200 (E_RNA) where: Base-Base interactions energy: -1138.419 where: short stacking energy: -472.346 Base-Backbone interact. energy: -3.365 local terms energy: -459.173776 where: bonds (distance) C4'-P energy: -89.990 bonds (distance) P-C4' energy: -88.057 flat angles C4'-P-C4' energy: -97.124 flat angles P-C4'-P energy: -61.416 tors. eta vs tors. theta energy: -122.586 Dist. restrs. and SS energy: 10.251 (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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1581.633480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.633480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.302650 (E_RNA) where: Base-Base interactions energy: -1139.891 where: short stacking energy: -446.831 Base-Backbone interact. energy: -0.560 local terms energy: -447.852301 where: bonds (distance) C4'-P energy: -85.366 bonds (distance) P-C4' energy: -83.803 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -64.958 tors. eta vs tors. theta energy: -124.047 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1536.928621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.928621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.202826 (E_RNA) where: Base-Base interactions energy: -1114.610 where: short stacking energy: -427.129 Base-Backbone interact. energy: -0.307 local terms energy: -424.286055 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -95.433 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -116.370 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1457.246489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.246489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.233749 (E_RNA) where: Base-Base interactions energy: -1071.142 where: short stacking energy: -420.479 Base-Backbone interact. energy: 1.957 local terms energy: -398.048297 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -67.015 flat angles C4'-P-C4' energy: -92.221 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -111.480 Dist. restrs. and SS energy: 9.987 (S_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: 438 Temperature: 1.100000 Total energy: -1412.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.601409 (E_RNA) where: Base-Base interactions energy: -1036.112 where: short stacking energy: -418.960 Base-Backbone interact. energy: 0.693 local terms energy: -393.182243 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -57.969 tors. eta vs tors. theta energy: -111.539 Dist. restrs. and SS energy: 16.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1414.407013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.407013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.027787 (E_RNA) where: Base-Base interactions energy: -1036.049 where: short stacking energy: -419.388 Base-Backbone interact. energy: 3.062 local terms energy: -397.040618 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -93.921 flat angles P-C4'-P energy: -66.319 tors. eta vs tors. theta energy: -113.088 Dist. restrs. and SS energy: 15.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1364.852007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.852007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.014258 (E_RNA) where: Base-Base interactions energy: -996.354 where: short stacking energy: -389.434 Base-Backbone interact. energy: -2.614 local terms energy: -382.046758 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -83.696 flat angles C4'-P-C4' energy: -85.357 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -102.219 Dist. restrs. and SS energy: 16.162 (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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1339.837820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.837820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.484981 (E_RNA) where: Base-Base interactions energy: -967.127 where: short stacking energy: -380.386 Base-Backbone interact. energy: -2.291 local terms energy: -382.067384 where: bonds (distance) C4'-P energy: -75.836 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -84.568 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -102.407 Dist. restrs. and SS energy: 11.647 (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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1245.163319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.163319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.638850 (E_RNA) where: Base-Base interactions energy: -909.890 where: short stacking energy: -379.545 Base-Backbone interact. energy: 3.725 local terms energy: -363.473863 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -102.807 Dist. restrs. and SS energy: 24.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1188.840924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.840924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.989057 (E_RNA) where: Base-Base interactions energy: -878.956 where: short stacking energy: -356.620 Base-Backbone interact. energy: -1.452 local terms energy: -325.580495 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -63.350 tors. eta vs tors. theta energy: -99.036 Dist. restrs. and SS energy: 17.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1601.323878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.323878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.957692 (E_RNA) where: Base-Base interactions energy: -1153.881 where: short stacking energy: -460.189 Base-Backbone interact. energy: -1.974 local terms energy: -452.102870 where: bonds (distance) C4'-P energy: -79.853 bonds (distance) P-C4' energy: -83.582 flat angles C4'-P-C4' energy: -94.059 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -127.785 Dist. restrs. and SS energy: 6.634 (S_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: 439 Temperature: 0.950000 Total energy: -1562.439723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.439723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.252293 (E_RNA) where: Base-Base interactions energy: -1100.928 where: short stacking energy: -459.509 Base-Backbone interact. energy: -2.685 local terms energy: -470.639116 where: bonds (distance) C4'-P energy: -90.086 bonds (distance) P-C4' energy: -85.100 flat angles C4'-P-C4' energy: -94.046 flat angles P-C4'-P energy: -75.186 tors. eta vs tors. theta energy: -126.221 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1544.737926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.737926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.985853 (E_RNA) where: Base-Base interactions energy: -1107.882 where: short stacking energy: -445.529 Base-Backbone interact. energy: -1.909 local terms energy: -437.195531 where: bonds (distance) C4'-P energy: -85.880 bonds (distance) P-C4' energy: -71.761 flat angles C4'-P-C4' energy: -95.471 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -123.747 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1478.159791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.159791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.400310 (E_RNA) where: Base-Base interactions energy: -1092.356 where: short stacking energy: -432.467 Base-Backbone interact. energy: 0.916 local terms energy: -399.960933 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -90.234 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -120.232 Dist. restrs. and SS energy: 13.241 (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: 439 Temperature: 1.100000 Total energy: -1418.314654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.314654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.041047 (E_RNA) where: Base-Base interactions energy: -1022.095 where: short stacking energy: -409.190 Base-Backbone interact. energy: -5.715 local terms energy: -408.230934 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -83.698 flat angles C4'-P-C4' energy: -96.943 flat angles P-C4'-P energy: -67.042 tors. eta vs tors. theta energy: -100.461 Dist. restrs. and SS energy: 17.726 (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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1428.808231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.808231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.102007 (E_RNA) where: Base-Base interactions energy: -1024.522 where: short stacking energy: -390.619 Base-Backbone interact. energy: -3.333 local terms energy: -409.247227 where: bonds (distance) C4'-P energy: -85.124 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -85.547 flat angles P-C4'-P energy: -57.758 tors. eta vs tors. theta energy: -103.159 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1378.263052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.263052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.646350 (E_RNA) where: Base-Base interactions energy: -976.161 where: short stacking energy: -402.493 Base-Backbone interact. energy: -2.067 local terms energy: -421.419166 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -72.229 flat angles C4'-P-C4' energy: -90.337 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -116.602 Dist. restrs. and SS energy: 21.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1321.810731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.810731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.786321 (E_RNA) where: Base-Base interactions energy: -951.515 where: short stacking energy: -383.105 Base-Backbone interact. energy: -3.130 local terms energy: -386.141751 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -84.073 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -95.639 Dist. restrs. and SS energy: 18.976 (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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1239.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.448194 (E_RNA) where: Base-Base interactions energy: -898.295 where: short stacking energy: -369.929 Base-Backbone interact. energy: -1.897 local terms energy: -355.256556 where: bonds (distance) C4'-P energy: -79.502 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -94.046 Dist. restrs. and SS energy: 15.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1198.177119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.177119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.033758 (E_RNA) where: Base-Base interactions energy: -856.296 where: short stacking energy: -342.440 Base-Backbone interact. energy: -1.073 local terms energy: -358.664799 where: bonds (distance) C4'-P energy: -81.709 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -94.696 Dist. restrs. and SS energy: 17.857 (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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1603.311075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.311075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.053207 (E_RNA) where: Base-Base interactions energy: -1169.320 where: short stacking energy: -469.023 Base-Backbone interact. energy: 0.391 local terms energy: -444.124274 where: bonds (distance) C4'-P energy: -87.308 bonds (distance) P-C4' energy: -74.338 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -62.882 tors. eta vs tors. theta energy: -125.539 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1564.300563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.300563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.193161 (E_RNA) where: Base-Base interactions energy: -1133.530 where: short stacking energy: -455.557 Base-Backbone interact. energy: 1.219 local terms energy: -444.882463 where: bonds (distance) C4'-P energy: -73.225 bonds (distance) P-C4' energy: -84.275 flat angles C4'-P-C4' energy: -95.069 flat angles P-C4'-P energy: -63.310 tors. eta vs tors. theta energy: -129.003 Dist. restrs. and SS energy: 12.893 (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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1540.064773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.064773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.253064 (E_RNA) where: Base-Base interactions energy: -1111.990 where: short stacking energy: -433.080 Base-Backbone interact. energy: 0.475 local terms energy: -433.737791 where: bonds (distance) C4'-P energy: -87.741 bonds (distance) P-C4' energy: -81.709 flat angles C4'-P-C4' energy: -83.932 flat angles P-C4'-P energy: -65.381 tors. eta vs tors. theta energy: -114.974 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1496.534196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.534196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.902087 (E_RNA) where: Base-Base interactions energy: -1099.645 where: short stacking energy: -423.177 Base-Backbone interact. energy: -2.872 local terms energy: -407.385362 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -79.785 flat angles C4'-P-C4' energy: -95.404 flat angles P-C4'-P energy: -62.519 tors. eta vs tors. theta energy: -110.522 Dist. restrs. and SS energy: 13.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1449.561959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.561959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.417744 (E_RNA) where: Base-Base interactions energy: -1062.640 where: short stacking energy: -429.124 Base-Backbone interact. energy: -0.403 local terms energy: -393.375161 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -58.165 tors. eta vs tors. theta energy: -116.558 Dist. restrs. and SS energy: 6.856 (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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1434.272317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.272317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.064157 (E_RNA) where: Base-Base interactions energy: -1069.466 where: short stacking energy: -405.486 Base-Backbone interact. energy: 10.981 local terms energy: -394.579450 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -92.969 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -106.616 Dist. restrs. and SS energy: 18.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1387.249812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.249812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.064665 (E_RNA) where: Base-Base interactions energy: -1020.443 where: short stacking energy: -392.452 Base-Backbone interact. energy: 1.583 local terms energy: -385.204955 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -92.661 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -111.073 Dist. restrs. and SS energy: 16.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1335.173507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.173507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.306081 (E_RNA) where: Base-Base interactions energy: -998.735 where: short stacking energy: -385.693 Base-Backbone interact. energy: -1.030 local terms energy: -352.541019 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -82.722 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -103.616 Dist. restrs. and SS energy: 17.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1251.865896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.865896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.229269 (E_RNA) where: Base-Base interactions energy: -937.984 where: short stacking energy: -380.396 Base-Backbone interact. energy: 1.594 local terms energy: -343.839328 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -104.323 Dist. restrs. and SS energy: 28.363 (S_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: 440 Temperature: 1.350000 Total energy: -1239.815541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.815541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.784249 (E_RNA) where: Base-Base interactions energy: -909.243 where: short stacking energy: -366.262 Base-Backbone interact. energy: -1.885 local terms energy: -350.656164 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -70.375 flat angles C4'-P-C4' energy: -85.089 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -93.964 Dist. restrs. and SS energy: 21.969 (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: 441 Temperature: 0.900000 Total energy: -1615.379281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.379281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.862986 (E_RNA) where: Base-Base interactions energy: -1166.660 where: short stacking energy: -466.984 Base-Backbone interact. energy: -1.782 local terms energy: -452.420879 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -80.213 flat angles C4'-P-C4' energy: -99.273 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -126.687 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1552.420315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.420315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.851643 (E_RNA) where: Base-Base interactions energy: -1125.376 where: short stacking energy: -451.883 Base-Backbone interact. energy: 1.411 local terms energy: -441.886988 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -99.440 flat angles P-C4'-P energy: -62.062 tors. eta vs tors. theta energy: -127.284 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1535.749248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.749248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.327677 (E_RNA) where: Base-Base interactions energy: -1102.964 where: short stacking energy: -425.773 Base-Backbone interact. energy: 4.492 local terms energy: -440.856166 where: bonds (distance) C4'-P energy: -77.314 bonds (distance) P-C4' energy: -83.598 flat angles C4'-P-C4' energy: -94.807 flat angles P-C4'-P energy: -60.842 tors. eta vs tors. theta energy: -124.296 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1504.833985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.833985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.973384 (E_RNA) where: Base-Base interactions energy: -1084.464 where: short stacking energy: -443.001 Base-Backbone interact. energy: -1.190 local terms energy: -426.319159 where: bonds (distance) C4'-P energy: -72.032 bonds (distance) P-C4' energy: -74.861 flat angles C4'-P-C4' energy: -91.969 flat angles P-C4'-P energy: -61.600 tors. eta vs tors. theta energy: -125.857 Dist. restrs. and SS energy: 7.139 (S_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: 441 Temperature: 1.100000 Total energy: -1448.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.796267 (E_RNA) where: Base-Base interactions energy: -1063.665 where: short stacking energy: -408.960 Base-Backbone interact. energy: -1.389 local terms energy: -393.742132 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -76.915 flat angles C4'-P-C4' energy: -87.797 flat angles P-C4'-P energy: -63.117 tors. eta vs tors. theta energy: -111.932 Dist. restrs. and SS energy: 10.241 (S_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: 441 Temperature: 1.150000 Total energy: -1418.733214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.733214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.791262 (E_RNA) where: Base-Base interactions energy: -1040.639 where: short stacking energy: -415.470 Base-Backbone interact. energy: -3.309 local terms energy: -391.843176 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -76.422 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -119.967 Dist. restrs. and SS energy: 17.058 (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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1398.218022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.218022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.206185 (E_RNA) where: Base-Base interactions energy: -1036.371 where: short stacking energy: -406.193 Base-Backbone interact. energy: -1.188 local terms energy: -373.647474 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -76.413 flat angles C4'-P-C4' energy: -82.839 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -103.096 Dist. restrs. and SS energy: 12.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1331.840012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.840012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.284976 (E_RNA) where: Base-Base interactions energy: -978.704 where: short stacking energy: -386.899 Base-Backbone interact. energy: -0.108 local terms energy: -367.472993 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -94.969 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1258.566811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.566811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.371990 (E_RNA) where: Base-Base interactions energy: -913.283 where: short stacking energy: -368.381 Base-Backbone interact. energy: -1.319 local terms energy: -374.770509 where: bonds (distance) C4'-P energy: -83.160 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -100.640 Dist. restrs. and SS energy: 30.805 (S_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: 441 Temperature: 1.350000 Total energy: -1229.522166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.522166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.415304 (E_RNA) where: Base-Base interactions energy: -884.657 where: short stacking energy: -346.875 Base-Backbone interact. energy: -1.035 local terms energy: -357.722993 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1605.468286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.468286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.569423 (E_RNA) where: Base-Base interactions energy: -1161.719 where: short stacking energy: -463.689 Base-Backbone interact. energy: 0.294 local terms energy: -457.144917 where: bonds (distance) C4'-P energy: -88.080 bonds (distance) P-C4' energy: -90.156 flat angles C4'-P-C4' energy: -93.772 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -133.526 Dist. restrs. and SS energy: 13.101 (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: 442 Temperature: 0.950000 Total energy: -1571.535360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.535360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.987072 (E_RNA) where: Base-Base interactions energy: -1120.970 where: short stacking energy: -455.498 Base-Backbone interact. energy: -1.897 local terms energy: -460.120519 where: bonds (distance) C4'-P energy: -79.460 bonds (distance) P-C4' energy: -87.044 flat angles C4'-P-C4' energy: -88.451 flat angles P-C4'-P energy: -77.019 tors. eta vs tors. theta energy: -128.146 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1578.415253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.415253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.316245 (E_RNA) where: Base-Base interactions energy: -1139.845 where: short stacking energy: -443.196 Base-Backbone interact. energy: 0.125 local terms energy: -443.595985 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -85.041 flat angles C4'-P-C4' energy: -98.340 flat angles P-C4'-P energy: -57.944 tors. eta vs tors. theta energy: -127.484 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1519.303064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.303064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.554197 (E_RNA) where: Base-Base interactions energy: -1101.314 where: short stacking energy: -411.150 Base-Backbone interact. energy: -2.651 local terms energy: -418.589435 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -92.907 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -115.305 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1448.953515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.953515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.186113 (E_RNA) where: Base-Base interactions energy: -1057.967 where: short stacking energy: -406.566 Base-Backbone interact. energy: -2.654 local terms energy: -397.565344 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -81.617 flat angles C4'-P-C4' energy: -85.830 flat angles P-C4'-P energy: -57.737 tors. eta vs tors. theta energy: -108.949 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1428.644334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.644334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.576971 (E_RNA) where: Base-Base interactions energy: -1026.986 where: short stacking energy: -409.179 Base-Backbone interact. energy: -1.943 local terms energy: -413.647238 where: bonds (distance) C4'-P energy: -72.591 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -92.195 flat angles P-C4'-P energy: -57.912 tors. eta vs tors. theta energy: -114.823 Dist. restrs. and SS energy: 13.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1383.144009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.144009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.602781 (E_RNA) where: Base-Base interactions energy: -1004.107 where: short stacking energy: -406.851 Base-Backbone interact. energy: 0.281 local terms energy: -391.776468 where: bonds (distance) C4'-P energy: -74.460 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -78.275 flat angles P-C4'-P energy: -59.084 tors. eta vs tors. theta energy: -113.040 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1380.018391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.018391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.538962 (E_RNA) where: Base-Base interactions energy: -1028.583 where: short stacking energy: -413.509 Base-Backbone interact. energy: 1.068 local terms energy: -369.024853 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -72.589 flat angles C4'-P-C4' energy: -88.685 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -113.068 Dist. restrs. and SS energy: 16.521 (S_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: 442 Temperature: 1.300000 Total energy: -1272.881237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.881237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.559086 (E_RNA) where: Base-Base interactions energy: -946.331 where: short stacking energy: -383.296 Base-Backbone interact. energy: 3.785 local terms energy: -368.013220 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -87.836 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -105.473 Dist. restrs. and SS energy: 37.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1174.752748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.752748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.226690 (E_RNA) where: Base-Base interactions energy: -862.634 where: short stacking energy: -337.929 Base-Backbone interact. energy: 0.442 local terms energy: -334.035327 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -82.330 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -86.735 Dist. restrs. and SS energy: 21.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1597.632819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.631897 (E_RNA) where: Base-Base interactions energy: -1136.668 where: short stacking energy: -458.863 Base-Backbone interact. energy: -4.746 local terms energy: -463.217218 where: bonds (distance) C4'-P energy: -89.529 bonds (distance) P-C4' energy: -85.331 flat angles C4'-P-C4' energy: -92.226 flat angles P-C4'-P energy: -65.450 tors. eta vs tors. theta energy: -130.682 Dist. restrs. and SS energy: 6.999 (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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1576.764008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.764008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.537734 (E_RNA) where: Base-Base interactions energy: -1124.350 where: short stacking energy: -454.508 Base-Backbone interact. energy: 4.008 local terms energy: -467.195546 where: bonds (distance) C4'-P energy: -86.439 bonds (distance) P-C4' energy: -90.209 flat angles C4'-P-C4' energy: -97.500 flat angles P-C4'-P energy: -65.425 tors. eta vs tors. theta energy: -127.621 Dist. restrs. and SS energy: 10.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1549.984926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.984926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.651317 (E_RNA) where: Base-Base interactions energy: -1119.916 where: short stacking energy: -444.802 Base-Backbone interact. energy: -0.224 local terms energy: -437.511807 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -77.313 flat angles C4'-P-C4' energy: -97.422 flat angles P-C4'-P energy: -67.245 tors. eta vs tors. theta energy: -127.062 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1509.342132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.342132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.095806 (E_RNA) where: Base-Base interactions energy: -1094.100 where: short stacking energy: -436.108 Base-Backbone interact. energy: -0.412 local terms energy: -429.583835 where: bonds (distance) C4'-P energy: -78.368 bonds (distance) P-C4' energy: -83.216 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -120.603 Dist. restrs. and SS energy: 14.754 (S_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: 443 Temperature: 1.100000 Total energy: -1457.086766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.086766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.312160 (E_RNA) where: Base-Base interactions energy: -1042.824 where: short stacking energy: -415.150 Base-Backbone interact. energy: 1.551 local terms energy: -426.039125 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -90.189 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -60.433 tors. eta vs tors. theta energy: -117.123 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1432.640136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.640136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.423014 (E_RNA) where: Base-Base interactions energy: -1034.206 where: short stacking energy: -430.039 Base-Backbone interact. energy: 3.957 local terms energy: -414.174012 where: bonds (distance) C4'-P energy: -72.305 bonds (distance) P-C4' energy: -77.445 flat angles C4'-P-C4' energy: -85.445 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -125.916 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: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1384.092982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.092982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.251999 (E_RNA) where: Base-Base interactions energy: -1014.479 where: short stacking energy: -392.736 Base-Backbone interact. energy: -0.673 local terms energy: -385.100433 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -80.470 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -110.105 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1350.131377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.131377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.813456 (E_RNA) where: Base-Base interactions energy: -970.028 where: short stacking energy: -383.633 Base-Backbone interact. energy: 0.643 local terms energy: -399.428136 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -92.509 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: 18.682 (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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1192.218189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.218189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.592674 (E_RNA) where: Base-Base interactions energy: -898.645 where: short stacking energy: -349.809 Base-Backbone interact. energy: 1.198 local terms energy: -320.145558 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -75.328 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -84.821 Dist. restrs. and SS energy: 25.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1205.310446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.310446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.500697 (E_RNA) where: Base-Base interactions energy: -872.919 where: short stacking energy: -333.907 Base-Backbone interact. energy: 2.291 local terms energy: -350.872737 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -80.319 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -93.119 Dist. restrs. and SS energy: 16.190 (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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1608.564164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.564164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.376427 (E_RNA) where: Base-Base interactions energy: -1160.641 where: short stacking energy: -462.584 Base-Backbone interact. energy: 0.644 local terms energy: -454.379062 where: bonds (distance) C4'-P energy: -82.930 bonds (distance) P-C4' energy: -86.472 flat angles C4'-P-C4' energy: -97.911 flat angles P-C4'-P energy: -58.701 tors. eta vs tors. theta energy: -128.366 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1583.904139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.904139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.773889 (E_RNA) where: Base-Base interactions energy: -1144.012 where: short stacking energy: -465.764 Base-Backbone interact. energy: -0.061 local terms energy: -450.700727 where: bonds (distance) C4'-P energy: -75.307 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -104.858 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -136.527 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1553.699673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.699673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.141340 (E_RNA) where: Base-Base interactions energy: -1121.943 where: short stacking energy: -474.025 Base-Backbone interact. energy: -1.981 local terms energy: -445.216943 where: bonds (distance) C4'-P energy: -71.181 bonds (distance) P-C4' energy: -84.237 flat angles C4'-P-C4' energy: -98.620 flat angles P-C4'-P energy: -58.277 tors. eta vs tors. theta energy: -132.902 Dist. restrs. and SS energy: 15.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1527.632308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.632308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.362811 (E_RNA) where: Base-Base interactions energy: -1097.852 where: short stacking energy: -440.179 Base-Backbone interact. energy: 3.211 local terms energy: -437.721577 where: bonds (distance) C4'-P energy: -83.400 bonds (distance) P-C4' energy: -82.479 flat angles C4'-P-C4' energy: -98.149 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -121.639 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1435.195379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.195379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.308861 (E_RNA) where: Base-Base interactions energy: -1022.618 where: short stacking energy: -404.597 Base-Backbone interact. energy: -0.367 local terms energy: -424.323973 where: bonds (distance) C4'-P energy: -78.731 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -65.540 tors. eta vs tors. theta energy: -124.641 Dist. restrs. and SS energy: 12.113 (S_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: 444 Temperature: 1.150000 Total energy: -1441.495564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.354642 (E_RNA) where: Base-Base interactions energy: -1043.725 where: short stacking energy: -423.827 Base-Backbone interact. energy: -1.576 local terms energy: -408.053949 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -87.311 flat angles C4'-P-C4' energy: -90.211 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -120.765 Dist. restrs. and SS energy: 11.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1407.740024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.740024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.819613 (E_RNA) where: Base-Base interactions energy: -1026.256 where: short stacking energy: -401.877 Base-Backbone interact. energy: 3.215 local terms energy: -404.778228 where: bonds (distance) C4'-P energy: -82.927 bonds (distance) P-C4' energy: -70.887 flat angles C4'-P-C4' energy: -87.322 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -104.584 Dist. restrs. and SS energy: 20.080 (S_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: 444 Temperature: 1.250000 Total energy: -1351.478527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.478527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.734743 (E_RNA) where: Base-Base interactions energy: -979.227 where: short stacking energy: -392.634 Base-Backbone interact. energy: -0.827 local terms energy: -385.681117 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -85.335 flat angles P-C4'-P energy: -49.741 tors. eta vs tors. theta energy: -107.739 Dist. restrs. and SS energy: 14.256 (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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1238.113556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.113556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.247111 (E_RNA) where: Base-Base interactions energy: -903.321 where: short stacking energy: -342.052 Base-Backbone interact. energy: 2.632 local terms energy: -361.558286 where: bonds (distance) C4'-P energy: -72.717 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -79.793 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -87.672 Dist. restrs. and SS energy: 24.134 (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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1201.877122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.877122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.877967 (E_RNA) where: Base-Base interactions energy: -864.738 where: short stacking energy: -348.434 Base-Backbone interact. energy: 0.315 local terms energy: -360.455428 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -67.076 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -96.095 Dist. restrs. and SS energy: 23.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1623.730741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.730741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.536401 (E_RNA) where: Base-Base interactions energy: -1169.097 where: short stacking energy: -464.821 Base-Backbone interact. energy: -0.839 local terms energy: -461.600677 where: bonds (distance) C4'-P energy: -100.014 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -99.695 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -129.174 Dist. restrs. and SS energy: 7.806 (S_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: 445 Temperature: 0.950000 Total energy: -1598.546955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.546955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.625433 (E_RNA) where: Base-Base interactions energy: -1155.586 where: short stacking energy: -479.705 Base-Backbone interact. energy: -1.266 local terms energy: -454.773385 where: bonds (distance) C4'-P energy: -75.154 bonds (distance) P-C4' energy: -84.197 flat angles C4'-P-C4' energy: -99.839 flat angles P-C4'-P energy: -60.146 tors. eta vs tors. theta energy: -135.437 Dist. restrs. and SS energy: 13.078 (S_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: 445 Temperature: 1.000000 Total energy: -1545.752521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.752521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.821106 (E_RNA) where: Base-Base interactions energy: -1125.412 where: short stacking energy: -461.241 Base-Backbone interact. energy: 2.166 local terms energy: -434.575053 where: bonds (distance) C4'-P energy: -76.818 bonds (distance) P-C4' energy: -79.966 flat angles C4'-P-C4' energy: -93.766 flat angles P-C4'-P energy: -58.020 tors. eta vs tors. theta energy: -126.004 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1513.710671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.710671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.744835 (E_RNA) where: Base-Base interactions energy: -1078.061 where: short stacking energy: -431.346 Base-Backbone interact. energy: -0.561 local terms energy: -441.122777 where: bonds (distance) C4'-P energy: -75.002 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -96.462 flat angles P-C4'-P energy: -64.444 tors. eta vs tors. theta energy: -126.484 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1425.443001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.443001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.651549 (E_RNA) where: Base-Base interactions energy: -1036.067 where: short stacking energy: -425.867 Base-Backbone interact. energy: 1.385 local terms energy: -400.969838 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -82.837 flat angles C4'-P-C4' energy: -87.483 flat angles P-C4'-P energy: -61.255 tors. eta vs tors. theta energy: -111.839 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1435.225795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.225795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.342678 (E_RNA) where: Base-Base interactions energy: -1037.147 where: short stacking energy: -405.193 Base-Backbone interact. energy: -1.707 local terms energy: -413.488521 where: bonds (distance) C4'-P energy: -78.092 bonds (distance) P-C4' energy: -68.574 flat angles C4'-P-C4' energy: -93.329 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -120.842 Dist. restrs. and SS energy: 17.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1390.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.261115 (E_RNA) where: Base-Base interactions energy: -992.837 where: short stacking energy: -404.299 Base-Backbone interact. energy: -1.585 local terms energy: -407.839176 where: bonds (distance) C4'-P energy: -75.198 bonds (distance) P-C4' energy: -89.103 flat angles C4'-P-C4' energy: -87.450 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -101.255 Dist. restrs. and SS energy: 11.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1334.834526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.834526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.023608 (E_RNA) where: Base-Base interactions energy: -991.183 where: short stacking energy: -414.385 Base-Backbone interact. energy: -2.426 local terms energy: -354.414913 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -84.364 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -111.087 Dist. restrs. and SS energy: 13.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1231.341596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.341596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.608213 (E_RNA) where: Base-Base interactions energy: -897.769 where: short stacking energy: -348.534 Base-Backbone interact. energy: 0.070 local terms energy: -361.909518 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -79.153 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -89.441 Dist. restrs. and SS energy: 28.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1188.040954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.040954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.721722 (E_RNA) where: Base-Base interactions energy: -886.689 where: short stacking energy: -341.292 Base-Backbone interact. energy: -0.784 local terms energy: -320.249302 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -89.972 Dist. restrs. and SS energy: 19.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1622.794801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.794801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.692761 (E_RNA) where: Base-Base interactions energy: -1166.418 where: short stacking energy: -467.224 Base-Backbone interact. energy: -1.722 local terms energy: -460.552888 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -85.840 flat angles C4'-P-C4' energy: -100.276 flat angles P-C4'-P energy: -61.094 tors. eta vs tors. theta energy: -125.045 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1583.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.626987 (E_RNA) where: Base-Base interactions energy: -1149.638 where: short stacking energy: -464.794 Base-Backbone interact. energy: -3.575 local terms energy: -442.413978 where: bonds (distance) C4'-P energy: -78.803 bonds (distance) P-C4' energy: -76.119 flat angles C4'-P-C4' energy: -92.730 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -129.472 Dist. restrs. and SS energy: 11.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1524.025486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.025486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.389658 (E_RNA) where: Base-Base interactions energy: -1090.939 where: short stacking energy: -455.385 Base-Backbone interact. energy: -2.091 local terms energy: -438.359564 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -85.928 flat angles C4'-P-C4' energy: -88.640 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -127.323 Dist. restrs. and SS energy: 7.364 (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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1518.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.243823 (E_RNA) where: Base-Base interactions energy: -1109.624 where: short stacking energy: -448.260 Base-Backbone interact. energy: -2.020 local terms energy: -421.600206 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -88.285 flat angles P-C4'-P energy: -58.904 tors. eta vs tors. theta energy: -123.473 Dist. restrs. and SS energy: 14.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1432.654189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.654189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.579833 (E_RNA) where: Base-Base interactions energy: -1020.434 where: short stacking energy: -414.947 Base-Backbone interact. energy: -2.577 local terms energy: -428.568961 where: bonds (distance) C4'-P energy: -81.094 bonds (distance) P-C4' energy: -79.459 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -63.742 tors. eta vs tors. theta energy: -117.408 Dist. restrs. and SS energy: 18.926 (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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1411.937592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.937592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.105110 (E_RNA) where: Base-Base interactions energy: -1030.331 where: short stacking energy: -429.756 Base-Backbone interact. energy: 2.373 local terms energy: -397.147532 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -87.705 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -113.309 Dist. restrs. and SS energy: 13.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1380.115959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.115959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.608859 (E_RNA) where: Base-Base interactions energy: -979.556 where: short stacking energy: -390.363 Base-Backbone interact. energy: -0.600 local terms energy: -410.453145 where: bonds (distance) C4'-P energy: -83.608 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -83.564 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -112.740 Dist. restrs. and SS energy: 10.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1318.029310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.029310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.708472 (E_RNA) where: Base-Base interactions energy: -967.551 where: short stacking energy: -386.508 Base-Backbone interact. energy: -0.366 local terms energy: -361.791127 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -55.230 tors. eta vs tors. theta energy: -100.161 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1237.459750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.459750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.427176 (E_RNA) where: Base-Base interactions energy: -877.106 where: short stacking energy: -342.157 Base-Backbone interact. energy: -4.658 local terms energy: -374.663638 where: bonds (distance) C4'-P energy: -74.594 bonds (distance) P-C4' energy: -75.049 flat angles C4'-P-C4' energy: -80.840 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -91.709 Dist. restrs. and SS energy: 18.967 (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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1198.004818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.004818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.286835 (E_RNA) where: Base-Base interactions energy: -897.537 where: short stacking energy: -349.148 Base-Backbone interact. energy: -2.259 local terms energy: -328.491251 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -95.350 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -89.446 Dist. restrs. and SS energy: 30.282 (S_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: 447 Temperature: 0.900000 Total energy: -1606.390966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.390966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.243252 (E_RNA) where: Base-Base interactions energy: -1149.432 where: short stacking energy: -460.547 Base-Backbone interact. energy: -2.895 local terms energy: -459.916209 where: bonds (distance) C4'-P energy: -91.253 bonds (distance) P-C4' energy: -82.180 flat angles C4'-P-C4' energy: -92.917 flat angles P-C4'-P energy: -67.808 tors. eta vs tors. theta energy: -125.759 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: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1560.880252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.880252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.240086 (E_RNA) where: Base-Base interactions energy: -1130.581 where: short stacking energy: -464.587 Base-Backbone interact. energy: -0.839 local terms energy: -437.820135 where: bonds (distance) C4'-P energy: -83.148 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -87.106 flat angles P-C4'-P energy: -62.797 tors. eta vs tors. theta energy: -121.972 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1546.386934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.386934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.589713 (E_RNA) where: Base-Base interactions energy: -1095.558 where: short stacking energy: -458.591 Base-Backbone interact. energy: -1.781 local terms energy: -461.250562 where: bonds (distance) C4'-P energy: -84.712 bonds (distance) P-C4' energy: -88.744 flat angles C4'-P-C4' energy: -96.903 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -131.014 Dist. restrs. and SS energy: 12.203 (S_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: 447 Temperature: 1.050000 Total energy: -1526.334399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.334399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.108092 (E_RNA) where: Base-Base interactions energy: -1105.004 where: short stacking energy: -445.395 Base-Backbone interact. energy: -3.051 local terms energy: -432.053506 where: bonds (distance) C4'-P energy: -82.445 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -93.870 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -125.550 Dist. restrs. and SS energy: 13.774 (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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1466.244822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.244822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.085486 (E_RNA) where: Base-Base interactions energy: -1063.046 where: short stacking energy: -422.081 Base-Backbone interact. energy: 0.019 local terms energy: -419.058828 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -93.467 flat angles P-C4'-P energy: -64.202 tors. eta vs tors. theta energy: -110.533 Dist. restrs. and SS energy: 15.841 (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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1417.738216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.738216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.454025 (E_RNA) where: Base-Base interactions energy: -1044.691 where: short stacking energy: -406.195 Base-Backbone interact. energy: 4.572 local terms energy: -392.335541 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -66.181 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -113.073 Dist. restrs. and SS energy: 14.716 (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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1390.056777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.056777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.288433 (E_RNA) where: Base-Base interactions energy: -1020.684 where: short stacking energy: -407.441 Base-Backbone interact. energy: -0.447 local terms energy: -383.157533 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -82.351 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -112.377 Dist. restrs. and SS energy: 14.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1315.009181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.009181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.355838 (E_RNA) where: Base-Base interactions energy: -950.438 where: short stacking energy: -375.288 Base-Backbone interact. energy: -2.194 local terms energy: -379.724041 where: bonds (distance) C4'-P energy: -65.695 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -79.501 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -101.927 Dist. restrs. and SS energy: 17.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1225.101193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.101193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.137066 (E_RNA) where: Base-Base interactions energy: -896.072 where: short stacking energy: -347.189 Base-Backbone interact. energy: 0.582 local terms energy: -351.647208 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -97.254 Dist. restrs. and SS energy: 22.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1198.060244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.060244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.665160 (E_RNA) where: Base-Base interactions energy: -869.152 where: short stacking energy: -338.069 Base-Backbone interact. energy: -0.769 local terms energy: -336.744282 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -70.407 flat angles C4'-P-C4' energy: -78.635 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -84.158 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1601.121146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.121146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.288342 (E_RNA) where: Base-Base interactions energy: -1142.716 where: short stacking energy: -458.872 Base-Backbone interact. energy: 5.754 local terms energy: -474.326929 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -85.166 flat angles C4'-P-C4' energy: -99.187 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -130.488 Dist. restrs. and SS energy: 10.167 (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: 448 Temperature: 0.950000 Total energy: -1593.254030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.254030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.636798 (E_RNA) where: Base-Base interactions energy: -1150.487 where: short stacking energy: -468.352 Base-Backbone interact. energy: -3.137 local terms energy: -447.013184 where: bonds (distance) C4'-P energy: -78.266 bonds (distance) P-C4' energy: -82.880 flat angles C4'-P-C4' energy: -89.871 flat angles P-C4'-P energy: -64.620 tors. eta vs tors. theta energy: -131.378 Dist. restrs. and SS energy: 7.383 (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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1537.559901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.559901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.733660 (E_RNA) where: Base-Base interactions energy: -1131.406 where: short stacking energy: -456.654 Base-Backbone interact. energy: -0.506 local terms energy: -410.821309 where: bonds (distance) C4'-P energy: -80.879 bonds (distance) P-C4' energy: -75.523 flat angles C4'-P-C4' energy: -88.626 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -119.970 Dist. restrs. and SS energy: 5.174 (S_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: 448 Temperature: 1.050000 Total energy: -1493.101399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.101399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.545761 (E_RNA) where: Base-Base interactions energy: -1089.151 where: short stacking energy: -436.134 Base-Backbone interact. energy: 1.946 local terms energy: -416.340997 where: bonds (distance) C4'-P energy: -77.434 bonds (distance) P-C4' energy: -72.688 flat angles C4'-P-C4' energy: -92.205 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -119.687 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1433.629860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.629860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.397229 (E_RNA) where: Base-Base interactions energy: -1047.672 where: short stacking energy: -432.229 Base-Backbone interact. energy: -1.939 local terms energy: -398.785796 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -92.534 flat angles P-C4'-P energy: -58.931 tors. eta vs tors. theta energy: -111.828 Dist. restrs. and SS energy: 14.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1418.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.920378 (E_RNA) where: Base-Base interactions energy: -1006.551 where: short stacking energy: -416.175 Base-Backbone interact. energy: -2.465 local terms energy: -421.904986 where: bonds (distance) C4'-P energy: -78.171 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -99.324 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -117.220 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1343.997386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.997386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.524058 (E_RNA) where: Base-Base interactions energy: -1008.411 where: short stacking energy: -395.998 Base-Backbone interact. energy: 0.023 local terms energy: -362.135923 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -116.099 Dist. restrs. and SS energy: 26.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1332.726243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.726243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.289541 (E_RNA) where: Base-Base interactions energy: -965.931 where: short stacking energy: -394.667 Base-Backbone interact. energy: 0.844 local terms energy: -379.201940 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -84.811 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -105.244 Dist. restrs. and SS energy: 11.563 (S_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: 448 Temperature: 1.300000 Total energy: -1197.088324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.088324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.962293 (E_RNA) where: Base-Base interactions energy: -883.338 where: short stacking energy: -340.930 Base-Backbone interact. energy: -0.460 local terms energy: -337.164275 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -92.045 Dist. restrs. and SS energy: 23.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1210.548421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.548421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.544020 (E_RNA) where: Base-Base interactions energy: -863.143 where: short stacking energy: -345.866 Base-Backbone interact. energy: 0.232 local terms energy: -363.633202 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -72.499 flat angles C4'-P-C4' energy: -81.972 flat angles P-C4'-P energy: -54.769 tors. eta vs tors. theta energy: -89.339 Dist. restrs. and SS energy: 15.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1592.529375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.529375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.158430 (E_RNA) where: Base-Base interactions energy: -1143.283 where: short stacking energy: -443.554 Base-Backbone interact. energy: 3.242 local terms energy: -458.116994 where: bonds (distance) C4'-P energy: -86.696 bonds (distance) P-C4' energy: -82.394 flat angles C4'-P-C4' energy: -99.139 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -124.949 Dist. restrs. and SS energy: 5.629 (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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1562.695104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.695104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.537996 (E_RNA) where: Base-Base interactions energy: -1128.890 where: short stacking energy: -472.715 Base-Backbone interact. energy: -2.097 local terms energy: -437.550848 where: bonds (distance) C4'-P energy: -82.970 bonds (distance) P-C4' energy: -77.199 flat angles C4'-P-C4' energy: -95.807 flat angles P-C4'-P energy: -59.336 tors. eta vs tors. theta energy: -122.239 Dist. restrs. and SS energy: 5.843 (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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1592.278759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.278759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.839080 (E_RNA) where: Base-Base interactions energy: -1157.830 where: short stacking energy: -463.993 Base-Backbone interact. energy: 1.762 local terms energy: -442.770654 where: bonds (distance) C4'-P energy: -86.348 bonds (distance) P-C4' energy: -79.813 flat angles C4'-P-C4' energy: -90.199 flat angles P-C4'-P energy: -58.897 tors. eta vs tors. theta energy: -127.514 Dist. restrs. and SS energy: 6.560 (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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1494.253061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.253061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.091239 (E_RNA) where: Base-Base interactions energy: -1071.575 where: short stacking energy: -425.026 Base-Backbone interact. energy: -5.688 local terms energy: -424.828097 where: bonds (distance) C4'-P energy: -67.842 bonds (distance) P-C4' energy: -82.497 flat angles C4'-P-C4' energy: -91.157 flat angles P-C4'-P energy: -62.413 tors. eta vs tors. theta energy: -120.919 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1450.112014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.112014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.375119 (E_RNA) where: Base-Base interactions energy: -1067.294 where: short stacking energy: -417.892 Base-Backbone interact. energy: 0.164 local terms energy: -396.245618 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -77.620 flat angles C4'-P-C4' energy: -90.577 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -112.724 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1403.853096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.853096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.876706 (E_RNA) where: Base-Base interactions energy: -999.327 where: short stacking energy: -391.396 Base-Backbone interact. energy: -1.936 local terms energy: -421.613726 where: bonds (distance) C4'-P energy: -76.098 bonds (distance) P-C4' energy: -83.790 flat angles C4'-P-C4' energy: -85.280 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -109.055 Dist. restrs. and SS energy: 19.024 (S_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: 449 Temperature: 1.200000 Total energy: -1350.010337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.010337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.562982 (E_RNA) where: Base-Base interactions energy: -983.085 where: short stacking energy: -400.264 Base-Backbone interact. energy: 0.023 local terms energy: -387.500647 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -73.394 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -117.888 Dist. restrs. and SS energy: 20.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1329.919481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.919481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.955459 (E_RNA) where: Base-Base interactions energy: -969.651 where: short stacking energy: -373.622 Base-Backbone interact. energy: 2.706 local terms energy: -372.010844 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -76.352 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -104.084 Dist. restrs. and SS energy: 9.036 (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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1222.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.694010 (E_RNA) where: Base-Base interactions energy: -881.820 where: short stacking energy: -349.318 Base-Backbone interact. energy: -0.156 local terms energy: -363.717354 where: bonds (distance) C4'-P energy: -75.471 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -72.640 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -94.284 Dist. restrs. and SS energy: 23.390 (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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1210.938888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.938888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.314597 (E_RNA) where: Base-Base interactions energy: -887.398 where: short stacking energy: -362.896 Base-Backbone interact. energy: 2.073 local terms energy: -343.990356 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -77.670 flat angles C4'-P-C4' energy: -73.255 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: 18.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1588.598163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.598163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.222020 (E_RNA) where: Base-Base interactions energy: -1143.189 where: short stacking energy: -462.421 Base-Backbone interact. energy: -1.591 local terms energy: -458.442377 where: bonds (distance) C4'-P energy: -82.653 bonds (distance) P-C4' energy: -85.615 flat angles C4'-P-C4' energy: -92.223 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -134.375 Dist. restrs. and SS energy: 14.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1554.400330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.400330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.746239 (E_RNA) where: Base-Base interactions energy: -1100.431 where: short stacking energy: -454.759 Base-Backbone interact. energy: 1.229 local terms energy: -459.544487 where: bonds (distance) C4'-P energy: -80.825 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -101.781 flat angles P-C4'-P energy: -68.656 tors. eta vs tors. theta energy: -125.451 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1567.453607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.453607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.980135 (E_RNA) where: Base-Base interactions energy: -1124.222 where: short stacking energy: -458.335 Base-Backbone interact. energy: -1.667 local terms energy: -450.091211 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -83.199 flat angles C4'-P-C4' energy: -95.856 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -130.335 Dist. restrs. and SS energy: 8.527 (S_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: 450 Temperature: 1.050000 Total energy: -1517.970773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.970773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.541794 (E_RNA) where: Base-Base interactions energy: -1080.163 where: short stacking energy: -433.186 Base-Backbone interact. energy: -2.573 local terms energy: -442.805931 where: bonds (distance) C4'-P energy: -77.563 bonds (distance) P-C4' energy: -80.671 flat angles C4'-P-C4' energy: -96.695 flat angles P-C4'-P energy: -66.591 tors. eta vs tors. theta energy: -121.285 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1459.796038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.796038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.254499 (E_RNA) where: Base-Base interactions energy: -1062.555 where: short stacking energy: -420.334 Base-Backbone interact. energy: -1.542 local terms energy: -409.158398 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -71.361 flat angles C4'-P-C4' energy: -88.811 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -110.569 Dist. restrs. and SS energy: 13.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1400.446485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.446485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.148492 (E_RNA) where: Base-Base interactions energy: -1001.077 where: short stacking energy: -411.788 Base-Backbone interact. energy: -2.775 local terms energy: -409.296682 where: bonds (distance) C4'-P energy: -77.367 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -92.714 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -117.269 Dist. restrs. and SS energy: 12.702 (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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1347.386247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.386247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.983931 (E_RNA) where: Base-Base interactions energy: -960.584 where: short stacking energy: -394.815 Base-Backbone interact. energy: -1.306 local terms energy: -401.093749 where: bonds (distance) C4'-P energy: -77.763 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -83.633 flat angles P-C4'-P energy: -59.355 tors. eta vs tors. theta energy: -108.079 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1291.499217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.499217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.319745 (E_RNA) where: Base-Base interactions energy: -967.762 where: short stacking energy: -379.648 Base-Backbone interact. energy: -0.739 local terms energy: -340.818006 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -64.985 flat angles C4'-P-C4' energy: -76.956 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: 17.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1241.149065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.149065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.076532 (E_RNA) where: Base-Base interactions energy: -888.339 where: short stacking energy: -356.489 Base-Backbone interact. energy: -1.815 local terms energy: -368.921968 where: bonds (distance) C4'-P energy: -77.469 bonds (distance) P-C4' energy: -70.947 flat angles C4'-P-C4' energy: -76.691 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -102.247 Dist. restrs. and SS energy: 17.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1184.955590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.955590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.201245 (E_RNA) where: Base-Base interactions energy: -863.985 where: short stacking energy: -343.331 Base-Backbone interact. energy: -1.117 local terms energy: -336.099039 where: bonds (distance) C4'-P energy: -62.063 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -87.080 Dist. restrs. and SS energy: 16.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1600.505192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.505192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.178637 (E_RNA) where: Base-Base interactions energy: -1139.004 where: short stacking energy: -450.584 Base-Backbone interact. energy: 4.835 local terms energy: -473.010036 where: bonds (distance) C4'-P energy: -84.778 bonds (distance) P-C4' energy: -88.985 flat angles C4'-P-C4' energy: -102.228 flat angles P-C4'-P energy: -66.209 tors. eta vs tors. theta energy: -130.810 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1582.238291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.238291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.976065 (E_RNA) where: Base-Base interactions energy: -1126.943 where: short stacking energy: -477.336 Base-Backbone interact. energy: -0.640 local terms energy: -463.393173 where: bonds (distance) C4'-P energy: -81.430 bonds (distance) P-C4' energy: -86.468 flat angles C4'-P-C4' energy: -90.026 flat angles P-C4'-P energy: -65.431 tors. eta vs tors. theta energy: -140.038 Dist. restrs. and SS energy: 8.738 (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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1547.166142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.166142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.597262 (E_RNA) where: Base-Base interactions energy: -1122.026 where: short stacking energy: -442.686 Base-Backbone interact. energy: -2.793 local terms energy: -430.777364 where: bonds (distance) C4'-P energy: -76.014 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -81.261 flat angles P-C4'-P energy: -67.240 tors. eta vs tors. theta energy: -123.432 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1542.120411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.120411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.415614 (E_RNA) where: Base-Base interactions energy: -1087.978 where: short stacking energy: -441.641 Base-Backbone interact. energy: -2.603 local terms energy: -460.834414 where: bonds (distance) C4'-P energy: -83.570 bonds (distance) P-C4' energy: -88.766 flat angles C4'-P-C4' energy: -99.963 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -133.088 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1481.261005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.261005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.941147 (E_RNA) where: Base-Base interactions energy: -1073.976 where: short stacking energy: -428.922 Base-Backbone interact. energy: -0.605 local terms energy: -425.360780 where: bonds (distance) C4'-P energy: -82.304 bonds (distance) P-C4' energy: -80.728 flat angles C4'-P-C4' energy: -86.688 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -119.842 Dist. restrs. and SS energy: 18.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1380.105779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.105779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.671329 (E_RNA) where: Base-Base interactions energy: -990.188 where: short stacking energy: -392.284 Base-Backbone interact. energy: -0.392 local terms energy: -403.091775 where: bonds (distance) C4'-P energy: -78.991 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -90.623 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -102.711 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1348.967322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.967322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.636542 (E_RNA) where: Base-Base interactions energy: -977.942 where: short stacking energy: -387.156 Base-Backbone interact. energy: 0.705 local terms energy: -397.399131 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -85.368 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -98.778 Dist. restrs. and SS energy: 25.669 (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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1311.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.884562 (E_RNA) where: Base-Base interactions energy: -964.833 where: short stacking energy: -377.405 Base-Backbone interact. energy: -0.499 local terms energy: -369.552081 where: bonds (distance) C4'-P energy: -79.260 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -97.266 Dist. restrs. and SS energy: 23.265 (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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1237.705438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.705438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.657206 (E_RNA) where: Base-Base interactions energy: -921.812 where: short stacking energy: -375.902 Base-Backbone interact. energy: 0.722 local terms energy: -334.567569 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -57.369 tors. eta vs tors. theta energy: -93.190 Dist. restrs. and SS energy: 17.952 (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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1175.067364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.067364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.909891 (E_RNA) where: Base-Base interactions energy: -862.569 where: short stacking energy: -335.383 Base-Backbone interact. energy: -1.044 local terms energy: -333.296670 where: bonds (distance) C4'-P energy: -67.139 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -86.322 Dist. restrs. and SS energy: 21.843 (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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1595.310206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.310206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.736801 (E_RNA) where: Base-Base interactions energy: -1136.294 where: short stacking energy: -470.173 Base-Backbone interact. energy: -2.684 local terms energy: -462.759550 where: bonds (distance) C4'-P energy: -76.097 bonds (distance) P-C4' energy: -90.348 flat angles C4'-P-C4' energy: -102.882 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -133.285 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1558.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.998519 (E_RNA) where: Base-Base interactions energy: -1135.858 where: short stacking energy: -460.718 Base-Backbone interact. energy: 4.667 local terms energy: -431.807162 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -74.997 flat angles C4'-P-C4' energy: -94.692 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 4.427 (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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1535.580805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.580805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.563015 (E_RNA) where: Base-Base interactions energy: -1113.155 where: short stacking energy: -449.660 Base-Backbone interact. energy: -0.658 local terms energy: -432.750125 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -84.296 flat angles C4'-P-C4' energy: -90.921 flat angles P-C4'-P energy: -58.654 tors. eta vs tors. theta energy: -122.623 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1511.513804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.513804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.059217 (E_RNA) where: Base-Base interactions energy: -1086.637 where: short stacking energy: -435.315 Base-Backbone interact. energy: -1.672 local terms energy: -427.750514 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -76.768 flat angles C4'-P-C4' energy: -99.116 flat angles P-C4'-P energy: -63.681 tors. eta vs tors. theta energy: -117.955 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1443.786135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.379970 (E_RNA) where: Base-Base interactions energy: -1038.112 where: short stacking energy: -415.874 Base-Backbone interact. energy: -3.590 local terms energy: -418.677805 where: bonds (distance) C4'-P energy: -70.687 bonds (distance) P-C4' energy: -83.798 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -110.458 Dist. restrs. and SS energy: 16.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1402.388719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.388719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.975506 (E_RNA) where: Base-Base interactions energy: -1026.025 where: short stacking energy: -410.043 Base-Backbone interact. energy: -0.679 local terms energy: -390.271458 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -97.142 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -104.026 Dist. restrs. and SS energy: 14.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1343.316267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.316267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.987447 (E_RNA) where: Base-Base interactions energy: -981.900 where: short stacking energy: -385.436 Base-Backbone interact. energy: -1.076 local terms energy: -378.011424 where: bonds (distance) C4'-P energy: -63.958 bonds (distance) P-C4' energy: -76.993 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -102.865 Dist. restrs. and SS energy: 17.671 (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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1300.133754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.133754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.888028 (E_RNA) where: Base-Base interactions energy: -947.840 where: short stacking energy: -384.949 Base-Backbone interact. energy: 3.804 local terms energy: -376.851339 where: bonds (distance) C4'-P energy: -72.415 bonds (distance) P-C4' energy: -74.837 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -108.486 Dist. restrs. and SS energy: 20.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1246.230023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.230023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.887833 (E_RNA) where: Base-Base interactions energy: -876.943 where: short stacking energy: -362.206 Base-Backbone interact. energy: 2.736 local terms energy: -389.680914 where: bonds (distance) C4'-P energy: -81.382 bonds (distance) P-C4' energy: -82.683 flat angles C4'-P-C4' energy: -87.370 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: 17.658 (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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1193.494610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.494610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.010597 (E_RNA) where: Base-Base interactions energy: -859.117 where: short stacking energy: -341.023 Base-Backbone interact. energy: -0.123 local terms energy: -357.770776 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -94.377 Dist. restrs. and SS energy: 23.516 (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: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1610.661436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.661436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.288030 (E_RNA) where: Base-Base interactions energy: -1148.337 where: short stacking energy: -460.569 Base-Backbone interact. energy: -2.377 local terms energy: -466.574943 where: bonds (distance) C4'-P energy: -87.286 bonds (distance) P-C4' energy: -79.215 flat angles C4'-P-C4' energy: -101.101 flat angles P-C4'-P energy: -67.570 tors. eta vs tors. theta energy: -131.404 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1585.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.811340 (E_RNA) where: Base-Base interactions energy: -1144.864 where: short stacking energy: -463.577 Base-Backbone interact. energy: -3.834 local terms energy: -447.114136 where: bonds (distance) C4'-P energy: -78.888 bonds (distance) P-C4' energy: -89.179 flat angles C4'-P-C4' energy: -94.017 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -128.881 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1532.450754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.450754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.201885 (E_RNA) where: Base-Base interactions energy: -1116.500 where: short stacking energy: -449.506 Base-Backbone interact. energy: 3.987 local terms energy: -423.688529 where: bonds (distance) C4'-P energy: -74.326 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -91.459 flat angles P-C4'-P energy: -65.043 tors. eta vs tors. theta energy: -120.068 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1488.608153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.608153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.075650 (E_RNA) where: Base-Base interactions energy: -1073.920 where: short stacking energy: -438.502 Base-Backbone interact. energy: -1.722 local terms energy: -433.434014 where: bonds (distance) C4'-P energy: -89.230 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -94.875 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -124.466 Dist. restrs. and SS energy: 20.467 (S_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: 453 Temperature: 1.100000 Total energy: -1478.390387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.390387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.702773 (E_RNA) where: Base-Base interactions energy: -1065.938 where: short stacking energy: -429.425 Base-Backbone interact. energy: 1.327 local terms energy: -428.091567 where: bonds (distance) C4'-P energy: -76.851 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -92.585 flat angles P-C4'-P energy: -65.018 tors. eta vs tors. theta energy: -118.859 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1367.578672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.578672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.860980 (E_RNA) where: Base-Base interactions energy: -979.579 where: short stacking energy: -397.768 Base-Backbone interact. energy: -1.454 local terms energy: -396.827548 where: bonds (distance) C4'-P energy: -67.854 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -92.452 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -104.433 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1371.967471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.967471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.807719 (E_RNA) where: Base-Base interactions energy: -991.646 where: short stacking energy: -393.367 Base-Backbone interact. energy: -2.137 local terms energy: -389.024642 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -71.065 flat angles C4'-P-C4' energy: -83.766 flat angles P-C4'-P energy: -57.844 tors. eta vs tors. theta energy: -115.647 Dist. restrs. and SS energy: 10.840 (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: 453 Temperature: 1.250000 Total energy: -1311.452904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.452904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.362270 (E_RNA) where: Base-Base interactions energy: -968.565 where: short stacking energy: -380.337 Base-Backbone interact. energy: 2.175 local terms energy: -366.972670 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -90.354 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -101.264 Dist. restrs. and SS energy: 21.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1216.175927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.175927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.876229 (E_RNA) where: Base-Base interactions energy: -909.437 where: short stacking energy: -345.627 Base-Backbone interact. energy: -2.365 local terms energy: -333.075179 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -96.589 Dist. restrs. and SS energy: 28.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1208.415628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.415628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.597211 (E_RNA) where: Base-Base interactions energy: -884.664 where: short stacking energy: -361.066 Base-Backbone interact. energy: -1.272 local terms energy: -344.661126 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -86.409 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -86.601 Dist. restrs. and SS energy: 22.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1616.983370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.983370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.924652 (E_RNA) where: Base-Base interactions energy: -1157.202 where: short stacking energy: -455.523 Base-Backbone interact. energy: -0.885 local terms energy: -469.838007 where: bonds (distance) C4'-P energy: -80.103 bonds (distance) P-C4' energy: -94.546 flat angles C4'-P-C4' energy: -105.289 flat angles P-C4'-P energy: -65.651 tors. eta vs tors. theta energy: -124.249 Dist. restrs. and SS energy: 10.941 (S_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: 454 Temperature: 0.950000 Total energy: -1586.230922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.230922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.920131 (E_RNA) where: Base-Base interactions energy: -1126.682 where: short stacking energy: -449.450 Base-Backbone interact. energy: -2.893 local terms energy: -466.344901 where: bonds (distance) C4'-P energy: -83.185 bonds (distance) P-C4' energy: -92.583 flat angles C4'-P-C4' energy: -98.760 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -128.894 Dist. restrs. and SS energy: 9.689 (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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1543.613692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.613692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.162269 (E_RNA) where: Base-Base interactions energy: -1094.854 where: short stacking energy: -453.845 Base-Backbone interact. energy: 3.896 local terms energy: -456.204278 where: bonds (distance) C4'-P energy: -86.151 bonds (distance) P-C4' energy: -83.069 flat angles C4'-P-C4' energy: -100.031 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -121.416 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1474.538883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.538883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.962184 (E_RNA) where: Base-Base interactions energy: -1065.060 where: short stacking energy: -414.720 Base-Backbone interact. energy: -2.247 local terms energy: -427.654849 where: bonds (distance) C4'-P energy: -86.199 bonds (distance) P-C4' energy: -85.046 flat angles C4'-P-C4' energy: -85.820 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -119.873 Dist. restrs. and SS energy: 20.423 (S_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: 454 Temperature: 1.100000 Total energy: -1462.581980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.581980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.594886 (E_RNA) where: Base-Base interactions energy: -1068.118 where: short stacking energy: -410.925 Base-Backbone interact. energy: 0.826 local terms energy: -401.302385 where: bonds (distance) C4'-P energy: -77.631 bonds (distance) P-C4' energy: -77.450 flat angles C4'-P-C4' energy: -91.997 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -107.852 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1373.516656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.516656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.272467 (E_RNA) where: Base-Base interactions energy: -1000.076 where: short stacking energy: -409.415 Base-Backbone interact. energy: 2.954 local terms energy: -394.150869 where: bonds (distance) C4'-P energy: -77.037 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -111.280 Dist. restrs. and SS energy: 17.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1357.600298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.600298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.082217 (E_RNA) where: Base-Base interactions energy: -981.549 where: short stacking energy: -409.213 Base-Backbone interact. energy: -2.333 local terms energy: -391.200239 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -87.852 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -118.041 Dist. restrs. and SS energy: 17.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1257.476948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.476948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.401956 (E_RNA) where: Base-Base interactions energy: -937.522 where: short stacking energy: -373.881 Base-Backbone interact. energy: -0.774 local terms energy: -343.105867 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -73.620 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -86.410 Dist. restrs. and SS energy: 23.925 (S_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: 454 Temperature: 1.300000 Total energy: -1279.411262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.411262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.994001 (E_RNA) where: Base-Base interactions energy: -928.090 where: short stacking energy: -365.659 Base-Backbone interact. energy: -1.746 local terms energy: -371.158135 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -77.489 flat angles C4'-P-C4' energy: -81.492 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -99.214 Dist. restrs. and SS energy: 21.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1208.031262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.031262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.560740 (E_RNA) where: Base-Base interactions energy: -873.014 where: short stacking energy: -352.694 Base-Backbone interact. energy: 1.161 local terms energy: -365.707318 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -86.295 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -91.495 Dist. restrs. and SS energy: 29.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1622.386174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.386174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.909799 (E_RNA) where: Base-Base interactions energy: -1176.336 where: short stacking energy: -478.384 Base-Backbone interact. energy: -2.232 local terms energy: -447.341471 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -86.417 flat angles C4'-P-C4' energy: -93.745 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -131.213 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: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1594.450786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.450786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.844302 (E_RNA) where: Base-Base interactions energy: -1152.487 where: short stacking energy: -457.880 Base-Backbone interact. energy: -2.487 local terms energy: -449.870076 where: bonds (distance) C4'-P energy: -73.454 bonds (distance) P-C4' energy: -89.667 flat angles C4'-P-C4' energy: -91.440 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -134.530 Dist. restrs. and SS energy: 10.394 (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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1538.192489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.192489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.223957 (E_RNA) where: Base-Base interactions energy: -1100.745 where: short stacking energy: -457.275 Base-Backbone interact. energy: 1.582 local terms energy: -448.061027 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -90.590 flat angles C4'-P-C4' energy: -93.446 flat angles P-C4'-P energy: -66.016 tors. eta vs tors. theta energy: -126.402 Dist. restrs. and SS energy: 9.031 (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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1476.260050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.260050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.432187 (E_RNA) where: Base-Base interactions energy: -1049.874 where: short stacking energy: -437.846 Base-Backbone interact. energy: -0.589 local terms energy: -446.968722 where: bonds (distance) C4'-P energy: -77.307 bonds (distance) P-C4' energy: -86.317 flat angles C4'-P-C4' energy: -89.984 flat angles P-C4'-P energy: -68.645 tors. eta vs tors. theta energy: -124.715 Dist. restrs. and SS energy: 21.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1464.565096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.565096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.549719 (E_RNA) where: Base-Base interactions energy: -1060.030 where: short stacking energy: -444.867 Base-Backbone interact. energy: -0.996 local terms energy: -421.523861 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -82.540 flat angles C4'-P-C4' energy: -101.708 flat angles P-C4'-P energy: -55.031 tors. eta vs tors. theta energy: -110.546 Dist. restrs. and SS energy: 17.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1379.008638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.008638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.628028 (E_RNA) where: Base-Base interactions energy: -986.547 where: short stacking energy: -397.077 Base-Backbone interact. energy: 2.157 local terms energy: -409.237868 where: bonds (distance) C4'-P energy: -70.470 bonds (distance) P-C4' energy: -78.292 flat angles C4'-P-C4' energy: -89.011 flat angles P-C4'-P energy: -58.902 tors. eta vs tors. theta energy: -112.563 Dist. restrs. and SS energy: 14.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1341.997005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.997005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.264763 (E_RNA) where: Base-Base interactions energy: -969.009 where: short stacking energy: -382.078 Base-Backbone interact. energy: -0.747 local terms energy: -384.508679 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -105.421 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1331.429199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.429199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.334496 (E_RNA) where: Base-Base interactions energy: -975.040 where: short stacking energy: -390.604 Base-Backbone interact. energy: -0.123 local terms energy: -373.171075 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -67.788 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 16.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1253.645994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.645994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.944841 (E_RNA) where: Base-Base interactions energy: -912.067 where: short stacking energy: -358.971 Base-Backbone interact. energy: 2.489 local terms energy: -361.366508 where: bonds (distance) C4'-P energy: -71.478 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -98.262 Dist. restrs. and SS energy: 17.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1175.514277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.514277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.658418 (E_RNA) where: Base-Base interactions energy: -851.315 where: short stacking energy: -347.535 Base-Backbone interact. energy: -1.932 local terms energy: -339.410882 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -80.861 Dist. restrs. and SS energy: 17.144 (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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1620.528127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.528127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.081159 (E_RNA) where: Base-Base interactions energy: -1158.456 where: short stacking energy: -467.456 Base-Backbone interact. energy: 0.092 local terms energy: -469.716935 where: bonds (distance) C4'-P energy: -82.345 bonds (distance) P-C4' energy: -94.717 flat angles C4'-P-C4' energy: -98.156 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -124.031 Dist. restrs. and SS energy: 7.553 (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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1584.328874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.328874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.799356 (E_RNA) where: Base-Base interactions energy: -1127.464 where: short stacking energy: -463.032 Base-Backbone interact. energy: -0.898 local terms energy: -467.437522 where: bonds (distance) C4'-P energy: -82.400 bonds (distance) P-C4' energy: -91.866 flat angles C4'-P-C4' energy: -98.364 flat angles P-C4'-P energy: -62.169 tors. eta vs tors. theta energy: -132.639 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1539.377132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.377132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.367257 (E_RNA) where: Base-Base interactions energy: -1107.362 where: short stacking energy: -439.086 Base-Backbone interact. energy: -2.085 local terms energy: -431.920518 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -87.874 flat angles P-C4'-P energy: -72.194 tors. eta vs tors. theta energy: -122.333 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1494.457927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.457927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.609259 (E_RNA) where: Base-Base interactions energy: -1075.091 where: short stacking energy: -427.573 Base-Backbone interact. energy: -0.682 local terms energy: -436.836408 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -80.224 flat angles C4'-P-C4' energy: -91.374 flat angles P-C4'-P energy: -66.847 tors. eta vs tors. theta energy: -120.374 Dist. restrs. and SS energy: 18.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1455.457192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.457192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.339985 (E_RNA) where: Base-Base interactions energy: -1047.186 where: short stacking energy: -431.173 Base-Backbone interact. energy: -1.555 local terms energy: -419.599117 where: bonds (distance) C4'-P energy: -79.617 bonds (distance) P-C4' energy: -91.651 flat angles C4'-P-C4' energy: -86.301 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -113.185 Dist. restrs. and SS energy: 12.883 (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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1373.846209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.846209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.326826 (E_RNA) where: Base-Base interactions energy: -1001.557 where: short stacking energy: -417.813 Base-Backbone interact. energy: -1.901 local terms energy: -390.869518 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -72.804 flat angles C4'-P-C4' energy: -87.013 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -107.906 Dist. restrs. and SS energy: 20.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1334.854697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.854697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.566250 (E_RNA) where: Base-Base interactions energy: -961.282 where: short stacking energy: -366.647 Base-Backbone interact. energy: -1.819 local terms energy: -381.465067 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -62.767 tors. eta vs tors. theta energy: -95.972 Dist. restrs. and SS energy: 9.712 (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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1254.201773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.201773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.141155 (E_RNA) where: Base-Base interactions energy: -911.931 where: short stacking energy: -363.876 Base-Backbone interact. energy: 0.053 local terms energy: -367.262390 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -96.290 Dist. restrs. and SS energy: 24.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1263.072201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.452087 (E_RNA) where: Base-Base interactions energy: -937.392 where: short stacking energy: -371.110 Base-Backbone interact. energy: -3.023 local terms energy: -343.037554 where: bonds (distance) C4'-P energy: -66.962 bonds (distance) P-C4' energy: -65.545 flat angles C4'-P-C4' energy: -67.301 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -102.618 Dist. restrs. and SS energy: 20.380 (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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1153.161786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.161786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.250066 (E_RNA) where: Base-Base interactions energy: -817.590 where: short stacking energy: -329.124 Base-Backbone interact. energy: -1.494 local terms energy: -356.165594 where: bonds (distance) C4'-P energy: -69.606 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: 22.088 (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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1624.583520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.583520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.160336 (E_RNA) where: Base-Base interactions energy: -1188.038 where: short stacking energy: -483.255 Base-Backbone interact. energy: -0.927 local terms energy: -444.195713 where: bonds (distance) C4'-P energy: -86.167 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -98.475 flat angles P-C4'-P energy: -68.055 tors. eta vs tors. theta energy: -127.781 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1577.985011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.985011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.785379 (E_RNA) where: Base-Base interactions energy: -1130.527 where: short stacking energy: -422.722 Base-Backbone interact. energy: 0.597 local terms energy: -450.855471 where: bonds (distance) C4'-P energy: -86.129 bonds (distance) P-C4' energy: -86.597 flat angles C4'-P-C4' energy: -88.357 flat angles P-C4'-P energy: -66.520 tors. eta vs tors. theta energy: -123.253 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1558.525723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.525723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.253474 (E_RNA) where: Base-Base interactions energy: -1125.381 where: short stacking energy: -454.372 Base-Backbone interact. energy: -4.146 local terms energy: -438.727012 where: bonds (distance) C4'-P energy: -85.820 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -97.021 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -128.310 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1494.156447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.156447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.811463 (E_RNA) where: Base-Base interactions energy: -1076.580 where: short stacking energy: -443.499 Base-Backbone interact. energy: -2.906 local terms energy: -426.325388 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -77.735 flat angles C4'-P-C4' energy: -93.859 flat angles P-C4'-P energy: -70.091 tors. eta vs tors. theta energy: -121.395 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1440.256470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.484218 (E_RNA) where: Base-Base interactions energy: -1035.087 where: short stacking energy: -417.521 Base-Backbone interact. energy: -1.058 local terms energy: -424.339672 where: bonds (distance) C4'-P energy: -67.007 bonds (distance) P-C4' energy: -81.253 flat angles C4'-P-C4' energy: -88.515 flat angles P-C4'-P energy: -58.064 tors. eta vs tors. theta energy: -129.500 Dist. restrs. and SS energy: 20.228 (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: 457 Temperature: 1.150000 Total energy: -1409.302201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.302201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.628957 (E_RNA) where: Base-Base interactions energy: -1017.534 where: short stacking energy: -405.711 Base-Backbone interact. energy: -1.228 local terms energy: -403.867310 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -77.873 flat angles C4'-P-C4' energy: -89.179 flat angles P-C4'-P energy: -68.285 tors. eta vs tors. theta energy: -95.844 Dist. restrs. and SS energy: 13.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1338.553507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.553507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.528636 (E_RNA) where: Base-Base interactions energy: -991.225 where: short stacking energy: -393.443 Base-Backbone interact. energy: 7.350 local terms energy: -363.653339 where: bonds (distance) C4'-P energy: -68.870 bonds (distance) P-C4' energy: -74.339 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -97.674 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1278.013887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.013887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.664580 (E_RNA) where: Base-Base interactions energy: -931.925 where: short stacking energy: -363.312 Base-Backbone interact. energy: 2.077 local terms energy: -365.816758 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -71.640 flat angles C4'-P-C4' energy: -84.892 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -94.138 Dist. restrs. and SS energy: 17.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1266.839841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.839841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.478588 (E_RNA) where: Base-Base interactions energy: -910.236 where: short stacking energy: -361.608 Base-Backbone interact. energy: 0.325 local terms energy: -377.568056 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -81.277 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -99.094 Dist. restrs. and SS energy: 20.639 (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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1204.102801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.102801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.872719 (E_RNA) where: Base-Base interactions energy: -880.563 where: short stacking energy: -355.207 Base-Backbone interact. energy: 4.920 local terms energy: -355.229698 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -86.257 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -99.016 Dist. restrs. and SS energy: 26.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1614.840638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.840638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.786791 (E_RNA) where: Base-Base interactions energy: -1173.324 where: short stacking energy: -464.199 Base-Backbone interact. energy: -1.767 local terms energy: -447.694987 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -97.044 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -125.555 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1596.649103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.649103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.001591 (E_RNA) where: Base-Base interactions energy: -1149.587 where: short stacking energy: -452.609 Base-Backbone interact. energy: -0.502 local terms energy: -448.911786 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -127.547 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: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1570.711073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.711073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.428481 (E_RNA) where: Base-Base interactions energy: -1141.579 where: short stacking energy: -457.382 Base-Backbone interact. energy: -3.401 local terms energy: -436.448520 where: bonds (distance) C4'-P energy: -68.505 bonds (distance) P-C4' energy: -67.969 flat angles C4'-P-C4' energy: -94.647 flat angles P-C4'-P energy: -73.902 tors. eta vs tors. theta energy: -131.426 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1507.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.991872 (E_RNA) where: Base-Base interactions energy: -1090.635 where: short stacking energy: -450.269 Base-Backbone interact. energy: -1.473 local terms energy: -427.883884 where: bonds (distance) C4'-P energy: -84.135 bonds (distance) P-C4' energy: -69.927 flat angles C4'-P-C4' energy: -82.525 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -131.732 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1437.935092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.935092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.199908 (E_RNA) where: Base-Base interactions energy: -1057.148 where: short stacking energy: -431.234 Base-Backbone interact. energy: -1.066 local terms energy: -396.985976 where: bonds (distance) C4'-P energy: -72.662 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -77.122 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -120.368 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1427.384497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.384497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.159364 (E_RNA) where: Base-Base interactions energy: -1039.997 where: short stacking energy: -428.722 Base-Backbone interact. energy: 4.082 local terms energy: -403.244399 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -82.173 flat angles C4'-P-C4' energy: -85.521 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -118.200 Dist. restrs. and SS energy: 11.775 (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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1355.172378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.172378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.634639 (E_RNA) where: Base-Base interactions energy: -996.392 where: short stacking energy: -391.860 Base-Backbone interact. energy: 1.908 local terms energy: -375.150910 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -84.469 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -96.672 Dist. restrs. and SS energy: 14.462 (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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1274.022835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.022835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.528924 (E_RNA) where: Base-Base interactions energy: -928.369 where: short stacking energy: -375.872 Base-Backbone interact. energy: 0.004 local terms energy: -365.163563 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -67.932 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -96.523 Dist. restrs. and SS energy: 19.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1277.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.834494 (E_RNA) where: Base-Base interactions energy: -929.248 where: short stacking energy: -366.075 Base-Backbone interact. energy: -0.626 local terms energy: -359.960058 where: bonds (distance) C4'-P energy: -76.480 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -102.166 Dist. restrs. and SS energy: 12.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1204.188149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.188149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.722154 (E_RNA) where: Base-Base interactions energy: -887.242 where: short stacking energy: -335.940 Base-Backbone interact. energy: -3.212 local terms energy: -337.268319 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: 23.534 (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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1616.106583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.106583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.061750 (E_RNA) where: Base-Base interactions energy: -1174.133 where: short stacking energy: -476.523 Base-Backbone interact. energy: -0.886 local terms energy: -451.042371 where: bonds (distance) C4'-P energy: -88.411 bonds (distance) P-C4' energy: -81.488 flat angles C4'-P-C4' energy: -94.135 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -125.527 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1573.855972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.855972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.451369 (E_RNA) where: Base-Base interactions energy: -1111.487 where: short stacking energy: -443.974 Base-Backbone interact. energy: -0.962 local terms energy: -465.002262 where: bonds (distance) C4'-P energy: -73.842 bonds (distance) P-C4' energy: -88.211 flat angles C4'-P-C4' energy: -102.021 flat angles P-C4'-P energy: -69.503 tors. eta vs tors. theta energy: -131.425 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1557.398442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.398442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.064856 (E_RNA) where: Base-Base interactions energy: -1115.075 where: short stacking energy: -429.565 Base-Backbone interact. energy: -3.191 local terms energy: -447.798332 where: bonds (distance) C4'-P energy: -80.217 bonds (distance) P-C4' energy: -94.331 flat angles C4'-P-C4' energy: -83.771 flat angles P-C4'-P energy: -63.373 tors. eta vs tors. theta energy: -126.106 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1521.060258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.060258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.663207 (E_RNA) where: Base-Base interactions energy: -1086.099 where: short stacking energy: -432.451 Base-Backbone interact. energy: -1.553 local terms energy: -446.011093 where: bonds (distance) C4'-P energy: -88.289 bonds (distance) P-C4' energy: -80.612 flat angles C4'-P-C4' energy: -87.703 flat angles P-C4'-P energy: -67.401 tors. eta vs tors. theta energy: -122.006 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1440.639695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.639695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.563261 (E_RNA) where: Base-Base interactions energy: -1021.955 where: short stacking energy: -419.925 Base-Backbone interact. energy: -3.308 local terms energy: -425.300406 where: bonds (distance) C4'-P energy: -75.870 bonds (distance) P-C4' energy: -79.597 flat angles C4'-P-C4' energy: -89.341 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -118.640 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1410.795079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.795079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.796510 (E_RNA) where: Base-Base interactions energy: -1038.211 where: short stacking energy: -420.458 Base-Backbone interact. energy: 2.747 local terms energy: -394.332922 where: bonds (distance) C4'-P energy: -75.227 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -82.022 flat angles P-C4'-P energy: -59.640 tors. eta vs tors. theta energy: -114.596 Dist. restrs. and SS energy: 19.001 (S_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: 459 Temperature: 1.200000 Total energy: -1344.236371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.236371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.557175 (E_RNA) where: Base-Base interactions energy: -992.337 where: short stacking energy: -386.482 Base-Backbone interact. energy: 1.386 local terms energy: -370.605219 where: bonds (distance) C4'-P energy: -68.704 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -103.403 Dist. restrs. and SS energy: 17.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1294.400544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.400544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.794077 (E_RNA) where: Base-Base interactions energy: -922.879 where: short stacking energy: -363.215 Base-Backbone interact. energy: -0.982 local terms energy: -393.932543 where: bonds (distance) C4'-P energy: -71.156 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -90.480 flat angles P-C4'-P energy: -60.687 tors. eta vs tors. theta energy: -100.136 Dist. restrs. and SS energy: 23.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1264.984886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.984886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.683559 (E_RNA) where: Base-Base interactions energy: -915.639 where: short stacking energy: -368.983 Base-Backbone interact. energy: -2.108 local terms energy: -365.936636 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -102.148 Dist. restrs. and SS energy: 18.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1162.135880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.135880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.841207 (E_RNA) where: Base-Base interactions energy: -830.481 where: short stacking energy: -332.086 Base-Backbone interact. energy: -1.574 local terms energy: -355.786827 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -95.224 Dist. restrs. and SS energy: 25.705 (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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1602.038637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.038637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.247323 (E_RNA) where: Base-Base interactions energy: -1146.428 where: short stacking energy: -464.656 Base-Backbone interact. energy: -2.307 local terms energy: -458.512923 where: bonds (distance) C4'-P energy: -87.626 bonds (distance) P-C4' energy: -84.427 flat angles C4'-P-C4' energy: -100.593 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -124.162 Dist. restrs. and SS energy: 5.209 (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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1570.349032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.349032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.607675 (E_RNA) where: Base-Base interactions energy: -1128.683 where: short stacking energy: -459.438 Base-Backbone interact. energy: 2.427 local terms energy: -451.351124 where: bonds (distance) C4'-P energy: -76.338 bonds (distance) P-C4' energy: -91.197 flat angles C4'-P-C4' energy: -100.567 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -129.186 Dist. restrs. and SS energy: 7.259 (S_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: 460 Temperature: 1.000000 Total energy: -1559.671473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.671473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.225744 (E_RNA) where: Base-Base interactions energy: -1141.079 where: short stacking energy: -467.039 Base-Backbone interact. energy: -3.182 local terms energy: -422.964802 where: bonds (distance) C4'-P energy: -66.760 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -93.433 flat angles P-C4'-P energy: -67.281 tors. eta vs tors. theta energy: -124.049 Dist. restrs. and SS energy: 7.554 (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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1493.031709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.031709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.557019 (E_RNA) where: Base-Base interactions energy: -1093.596 where: short stacking energy: -426.004 Base-Backbone interact. energy: 2.353 local terms energy: -413.313964 where: bonds (distance) C4'-P energy: -84.698 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -80.073 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -115.594 Dist. restrs. and SS energy: 11.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1466.471939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.471939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.561497 (E_RNA) where: Base-Base interactions energy: -1082.995 where: short stacking energy: -428.102 Base-Backbone interact. energy: 3.151 local terms energy: -400.717657 where: bonds (distance) C4'-P energy: -72.400 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -84.738 flat angles P-C4'-P energy: -66.859 tors. eta vs tors. theta energy: -118.515 Dist. restrs. and SS energy: 14.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1426.050148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.050148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.317160 (E_RNA) where: Base-Base interactions energy: -1030.667 where: short stacking energy: -425.662 Base-Backbone interact. energy: -1.908 local terms energy: -407.742106 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -88.107 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -56.145 tors. eta vs tors. theta energy: -113.398 Dist. restrs. and SS energy: 14.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1359.994200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.994200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.909891 (E_RNA) where: Base-Base interactions energy: -986.077 where: short stacking energy: -408.178 Base-Backbone interact. energy: -0.403 local terms energy: -396.429867 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -92.294 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -108.946 Dist. restrs. and SS energy: 22.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1293.580907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.580907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.534122 (E_RNA) where: Base-Base interactions energy: -948.925 where: short stacking energy: -384.144 Base-Backbone interact. energy: 0.188 local terms energy: -365.796881 where: bonds (distance) C4'-P energy: -83.693 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -70.820 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -112.609 Dist. restrs. and SS energy: 20.953 (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: 460 Temperature: 1.300000 Total energy: -1247.675266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.675266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.689995 (E_RNA) where: Base-Base interactions energy: -916.502 where: short stacking energy: -354.291 Base-Backbone interact. energy: 0.952 local terms energy: -352.139696 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -77.928 flat angles C4'-P-C4' energy: -83.295 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -86.993 Dist. restrs. and SS energy: 20.015 (S_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: 460 Temperature: 1.350000 Total energy: -1217.749937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.749937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.138139 (E_RNA) where: Base-Base interactions energy: -895.902 where: short stacking energy: -359.622 Base-Backbone interact. energy: 8.506 local terms energy: -347.742628 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -95.676 Dist. restrs. and SS energy: 17.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1635.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.943551 (E_RNA) where: Base-Base interactions energy: -1186.809 where: short stacking energy: -466.785 Base-Backbone interact. energy: -2.084 local terms energy: -457.050053 where: bonds (distance) C4'-P energy: -73.163 bonds (distance) P-C4' energy: -84.176 flat angles C4'-P-C4' energy: -99.632 flat angles P-C4'-P energy: -74.724 tors. eta vs tors. theta energy: -125.355 Dist. restrs. and SS energy: 10.150 (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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1591.942565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.942565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.713259 (E_RNA) where: Base-Base interactions energy: -1131.216 where: short stacking energy: -465.515 Base-Backbone interact. energy: 0.375 local terms energy: -470.872377 where: bonds (distance) C4'-P energy: -78.541 bonds (distance) P-C4' energy: -86.573 flat angles C4'-P-C4' energy: -101.043 flat angles P-C4'-P energy: -66.574 tors. eta vs tors. theta energy: -138.141 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1549.746752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.746752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.681132 (E_RNA) where: Base-Base interactions energy: -1117.644 where: short stacking energy: -444.878 Base-Backbone interact. energy: -0.150 local terms energy: -434.887406 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -78.101 flat angles C4'-P-C4' energy: -98.043 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -123.997 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1535.732385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.732385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.777388 (E_RNA) where: Base-Base interactions energy: -1097.782 where: short stacking energy: -461.139 Base-Backbone interact. energy: -0.654 local terms energy: -452.341046 where: bonds (distance) C4'-P energy: -83.183 bonds (distance) P-C4' energy: -86.840 flat angles C4'-P-C4' energy: -99.923 flat angles P-C4'-P energy: -60.541 tors. eta vs tors. theta energy: -121.854 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1489.215891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.215891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.183172 (E_RNA) where: Base-Base interactions energy: -1087.970 where: short stacking energy: -440.061 Base-Backbone interact. energy: 3.028 local terms energy: -415.240910 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -82.909 flat angles C4'-P-C4' energy: -93.601 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -119.503 Dist. restrs. and SS energy: 10.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1415.756011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.756011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.215892 (E_RNA) where: Base-Base interactions energy: -1021.522 where: short stacking energy: -407.076 Base-Backbone interact. energy: 3.003 local terms energy: -411.696672 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -95.581 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -114.650 Dist. restrs. and SS energy: 14.460 (S_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: 461 Temperature: 1.200000 Total energy: -1327.146425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.146425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.664166 (E_RNA) where: Base-Base interactions energy: -970.633 where: short stacking energy: -388.017 Base-Backbone interact. energy: -0.233 local terms energy: -376.798752 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -75.217 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -113.487 Dist. restrs. and SS energy: 20.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1282.791590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.791590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.525300 (E_RNA) where: Base-Base interactions energy: -925.204 where: short stacking energy: -369.098 Base-Backbone interact. energy: 0.453 local terms energy: -387.773769 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -78.176 flat angles C4'-P-C4' energy: -88.934 flat angles P-C4'-P energy: -56.614 tors. eta vs tors. theta energy: -102.473 Dist. restrs. and SS energy: 29.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1226.328397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.328397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.154879 (E_RNA) where: Base-Base interactions energy: -887.351 where: short stacking energy: -365.888 Base-Backbone interact. energy: -2.250 local terms energy: -363.553565 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -101.708 Dist. restrs. and SS energy: 26.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1240.240014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.240014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.183353 (E_RNA) where: Base-Base interactions energy: -910.190 where: short stacking energy: -360.489 Base-Backbone interact. energy: 1.787 local terms energy: -355.780341 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -92.364 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -106.905 Dist. restrs. and SS energy: 23.943 (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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1620.342269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.342269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.519902 (E_RNA) where: Base-Base interactions energy: -1188.495 where: short stacking energy: -460.495 Base-Backbone interact. energy: -0.081 local terms energy: -440.943270 where: bonds (distance) C4'-P energy: -77.857 bonds (distance) P-C4' energy: -78.528 flat angles C4'-P-C4' energy: -92.203 flat angles P-C4'-P energy: -66.335 tors. eta vs tors. theta energy: -126.021 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: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1605.043441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.043441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.949058 (E_RNA) where: Base-Base interactions energy: -1143.964 where: short stacking energy: -467.563 Base-Backbone interact. energy: -2.312 local terms energy: -466.673269 where: bonds (distance) C4'-P energy: -84.652 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -92.300 flat angles P-C4'-P energy: -79.898 tors. eta vs tors. theta energy: -131.719 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1553.711223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.711223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.633174 (E_RNA) where: Base-Base interactions energy: -1126.130 where: short stacking energy: -455.321 Base-Backbone interact. energy: -2.497 local terms energy: -442.006094 where: bonds (distance) C4'-P energy: -74.460 bonds (distance) P-C4' energy: -85.238 flat angles C4'-P-C4' energy: -91.795 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -130.663 Dist. restrs. and SS energy: 16.922 (S_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: 462 Temperature: 1.050000 Total energy: -1529.935456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.935456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.687842 (E_RNA) where: Base-Base interactions energy: -1107.964 where: short stacking energy: -441.456 Base-Backbone interact. energy: 0.677 local terms energy: -425.400576 where: bonds (distance) C4'-P energy: -69.022 bonds (distance) P-C4' energy: -79.321 flat angles C4'-P-C4' energy: -91.527 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -127.174 Dist. restrs. and SS energy: 2.752 (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: 462 Temperature: 1.100000 Total energy: -1459.157169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.157169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.626127 (E_RNA) where: Base-Base interactions energy: -1052.736 where: short stacking energy: -415.465 Base-Backbone interact. energy: -0.680 local terms energy: -419.211001 where: bonds (distance) C4'-P energy: -75.900 bonds (distance) P-C4' energy: -80.797 flat angles C4'-P-C4' energy: -92.449 flat angles P-C4'-P energy: -65.557 tors. eta vs tors. theta energy: -104.509 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1422.926538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.926538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.138543 (E_RNA) where: Base-Base interactions energy: -1061.390 where: short stacking energy: -419.720 Base-Backbone interact. energy: 0.615 local terms energy: -370.363425 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -86.427 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -116.531 Dist. restrs. and SS energy: 8.212 (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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1346.683403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.683403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.963158 (E_RNA) where: Base-Base interactions energy: -955.699 where: short stacking energy: -381.511 Base-Backbone interact. energy: -0.148 local terms energy: -402.115978 where: bonds (distance) C4'-P energy: -78.304 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -87.138 flat angles P-C4'-P energy: -54.272 tors. eta vs tors. theta energy: -107.730 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1264.885009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.885009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.181392 (E_RNA) where: Base-Base interactions energy: -927.981 where: short stacking energy: -386.784 Base-Backbone interact. energy: 1.681 local terms energy: -366.881601 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -109.560 Dist. restrs. and SS energy: 28.296 (S_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: 462 Temperature: 1.300000 Total energy: -1231.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.530185 (E_RNA) where: Base-Base interactions energy: -903.259 where: short stacking energy: -341.355 Base-Backbone interact. energy: -0.407 local terms energy: -348.863306 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -93.709 Dist. restrs. and SS energy: 20.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1181.648232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.648232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.943292 (E_RNA) where: Base-Base interactions energy: -857.292 where: short stacking energy: -346.257 Base-Backbone interact. energy: 11.400 local terms energy: -359.051547 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -70.284 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -92.978 Dist. restrs. and SS energy: 23.295 (S_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: 463 Temperature: 0.900000 Total energy: -1632.801521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.801521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.382767 (E_RNA) where: Base-Base interactions energy: -1174.233 where: short stacking energy: -462.467 Base-Backbone interact. energy: -1.608 local terms energy: -462.542094 where: bonds (distance) C4'-P energy: -89.148 bonds (distance) P-C4' energy: -77.518 flat angles C4'-P-C4' energy: -98.347 flat angles P-C4'-P energy: -66.627 tors. eta vs tors. theta energy: -130.902 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1602.551430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.551430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.071853 (E_RNA) where: Base-Base interactions energy: -1159.293 where: short stacking energy: -459.228 Base-Backbone interact. energy: 0.236 local terms energy: -450.014689 where: bonds (distance) C4'-P energy: -81.874 bonds (distance) P-C4' energy: -85.191 flat angles C4'-P-C4' energy: -90.684 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -129.091 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1548.744574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.744574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.392276 (E_RNA) where: Base-Base interactions energy: -1110.760 where: short stacking energy: -470.873 Base-Backbone interact. energy: -1.198 local terms energy: -447.435005 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -90.155 flat angles C4'-P-C4' energy: -98.003 flat angles P-C4'-P energy: -60.557 tors. eta vs tors. theta energy: -125.230 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1504.062439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.647092 (E_RNA) where: Base-Base interactions energy: -1087.422 where: short stacking energy: -413.730 Base-Backbone interact. energy: -3.082 local terms energy: -417.143230 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -82.252 flat angles C4'-P-C4' energy: -80.988 flat angles P-C4'-P energy: -61.945 tors. eta vs tors. theta energy: -119.616 Dist. restrs. and SS energy: 3.585 (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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1443.207746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.207746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.374865 (E_RNA) where: Base-Base interactions energy: -1060.000 where: short stacking energy: -419.615 Base-Backbone interact. energy: -3.506 local terms energy: -402.869475 where: bonds (distance) C4'-P energy: -75.993 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -82.875 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -112.560 Dist. restrs. and SS energy: 23.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1441.633715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.633715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.898160 (E_RNA) where: Base-Base interactions energy: -1046.611 where: short stacking energy: -421.806 Base-Backbone interact. energy: 0.630 local terms energy: -407.917391 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -83.647 flat angles C4'-P-C4' energy: -88.704 flat angles P-C4'-P energy: -56.885 tors. eta vs tors. theta energy: -113.344 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1341.594943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.594943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.843887 (E_RNA) where: Base-Base interactions energy: -973.196 where: short stacking energy: -386.389 Base-Backbone interact. energy: -0.781 local terms energy: -387.867173 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -78.199 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -108.383 Dist. restrs. and SS energy: 20.249 (S_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: 463 Temperature: 1.250000 Total energy: -1291.283116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.283116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.075530 (E_RNA) where: Base-Base interactions energy: -918.017 where: short stacking energy: -379.649 Base-Backbone interact. energy: -1.984 local terms energy: -395.074086 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -104.976 Dist. restrs. and SS energy: 23.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1246.784905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.784905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.879126 (E_RNA) where: Base-Base interactions energy: -889.840 where: short stacking energy: -345.643 Base-Backbone interact. energy: -0.888 local terms energy: -378.151750 where: bonds (distance) C4'-P energy: -75.522 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -91.525 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -92.332 Dist. restrs. and SS energy: 22.094 (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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1185.924000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.924000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.594743 (E_RNA) where: Base-Base interactions energy: -827.842 where: short stacking energy: -344.054 Base-Backbone interact. energy: -0.025 local terms energy: -375.727241 where: bonds (distance) C4'-P energy: -69.078 bonds (distance) P-C4' energy: -83.366 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -90.032 Dist. restrs. and SS energy: 17.671 (S_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: 464 Temperature: 0.900000 Total energy: -1628.110598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.110598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.287241 (E_RNA) where: Base-Base interactions energy: -1176.662 where: short stacking energy: -476.409 Base-Backbone interact. energy: -0.673 local terms energy: -457.951542 where: bonds (distance) C4'-P energy: -82.756 bonds (distance) P-C4' energy: -89.026 flat angles C4'-P-C4' energy: -99.201 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -129.585 Dist. restrs. and SS energy: 7.177 (S_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: 464 Temperature: 0.950000 Total energy: -1579.614924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.614924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.994238 (E_RNA) where: Base-Base interactions energy: -1139.159 where: short stacking energy: -441.688 Base-Backbone interact. energy: -3.052 local terms energy: -444.782757 where: bonds (distance) C4'-P energy: -85.771 bonds (distance) P-C4' energy: -82.892 flat angles C4'-P-C4' energy: -93.541 flat angles P-C4'-P energy: -57.440 tors. eta vs tors. theta energy: -125.140 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1537.840919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.840919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.472831 (E_RNA) where: Base-Base interactions energy: -1102.500 where: short stacking energy: -445.770 Base-Backbone interact. energy: 0.556 local terms energy: -449.529329 where: bonds (distance) C4'-P energy: -76.926 bonds (distance) P-C4' energy: -83.008 flat angles C4'-P-C4' energy: -96.901 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -128.799 Dist. restrs. and SS energy: 13.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1477.980363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.980363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.846487 (E_RNA) where: Base-Base interactions energy: -1060.273 where: short stacking energy: -416.721 Base-Backbone interact. energy: 1.019 local terms energy: -422.592981 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -77.921 flat angles C4'-P-C4' energy: -91.297 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -114.412 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1431.337829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.337829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.442631 (E_RNA) where: Base-Base interactions energy: -1034.251 where: short stacking energy: -401.990 Base-Backbone interact. energy: -3.564 local terms energy: -409.626997 where: bonds (distance) C4'-P energy: -74.148 bonds (distance) P-C4' energy: -77.216 flat angles C4'-P-C4' energy: -83.941 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -109.594 Dist. restrs. and SS energy: 16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1463.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.143579 (E_RNA) where: Base-Base interactions energy: -1064.976 where: short stacking energy: -436.994 Base-Backbone interact. energy: -1.013 local terms energy: -414.154438 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -70.443 flat angles C4'-P-C4' energy: -88.962 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -129.247 Dist. restrs. and SS energy: 16.156 (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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1344.976505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.976505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.404611 (E_RNA) where: Base-Base interactions energy: -996.108 where: short stacking energy: -393.507 Base-Backbone interact. energy: 3.555 local terms energy: -369.851400 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -85.506 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -104.417 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1304.204130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.204130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.099626 (E_RNA) where: Base-Base interactions energy: -928.499 where: short stacking energy: -364.420 Base-Backbone interact. energy: 2.635 local terms energy: -393.236288 where: bonds (distance) C4'-P energy: -72.916 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -83.850 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -100.816 Dist. restrs. and SS energy: 14.895 (S_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: 464 Temperature: 1.300000 Total energy: -1214.291697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.735935 (E_RNA) where: Base-Base interactions energy: -865.058 where: short stacking energy: -345.201 Base-Backbone interact. energy: -2.429 local terms energy: -366.249212 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -78.231 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -96.633 Dist. restrs. and SS energy: 19.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1191.458661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.458661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.534309 (E_RNA) where: Base-Base interactions energy: -884.809 where: short stacking energy: -359.763 Base-Backbone interact. energy: -2.215 local terms energy: -319.510072 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -71.835 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -97.926 Dist. restrs. and SS energy: 15.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1609.595042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.595042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.607692 (E_RNA) where: Base-Base interactions energy: -1157.541 where: short stacking energy: -458.095 Base-Backbone interact. energy: -2.147 local terms energy: -457.919620 where: bonds (distance) C4'-P energy: -80.795 bonds (distance) P-C4' energy: -88.507 flat angles C4'-P-C4' energy: -97.714 flat angles P-C4'-P energy: -65.467 tors. eta vs tors. theta energy: -125.437 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1576.550174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.550174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.821530 (E_RNA) where: Base-Base interactions energy: -1130.852 where: short stacking energy: -475.040 Base-Backbone interact. energy: -2.189 local terms energy: -455.779817 where: bonds (distance) C4'-P energy: -86.482 bonds (distance) P-C4' energy: -83.445 flat angles C4'-P-C4' energy: -92.346 flat angles P-C4'-P energy: -63.501 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1538.174152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.174152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.756311 (E_RNA) where: Base-Base interactions energy: -1119.603 where: short stacking energy: -444.491 Base-Backbone interact. energy: -2.368 local terms energy: -424.785638 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -72.759 flat angles C4'-P-C4' energy: -91.157 flat angles P-C4'-P energy: -59.604 tors. eta vs tors. theta energy: -125.950 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: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1459.871023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.871023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.542163 (E_RNA) where: Base-Base interactions energy: -1046.127 where: short stacking energy: -427.162 Base-Backbone interact. energy: -1.036 local terms energy: -423.378856 where: bonds (distance) C4'-P energy: -80.776 bonds (distance) P-C4' energy: -77.785 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -68.683 tors. eta vs tors. theta energy: -108.258 Dist. restrs. and SS energy: 10.671 (S_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: 465 Temperature: 1.100000 Total energy: -1473.936070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.936070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.579758 (E_RNA) where: Base-Base interactions energy: -1065.994 where: short stacking energy: -404.211 Base-Backbone interact. energy: -3.224 local terms energy: -408.361726 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -94.768 flat angles P-C4'-P energy: -63.627 tors. eta vs tors. theta energy: -116.466 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1453.287830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.287830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.584343 (E_RNA) where: Base-Base interactions energy: -1069.061 where: short stacking energy: -425.774 Base-Backbone interact. energy: 1.851 local terms energy: -399.374661 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1318.978872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.978872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.525347 (E_RNA) where: Base-Base interactions energy: -995.505 where: short stacking energy: -393.156 Base-Backbone interact. energy: -0.121 local terms energy: -333.900091 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -72.470 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -91.711 Dist. restrs. and SS energy: 10.546 (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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1289.087151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.087151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.976147 (E_RNA) where: Base-Base interactions energy: -968.237 where: short stacking energy: -377.803 Base-Backbone interact. energy: -0.893 local terms energy: -342.846482 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -85.444 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -99.694 Dist. restrs. and SS energy: 22.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1196.384096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.384096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.751263 (E_RNA) where: Base-Base interactions energy: -860.408 where: short stacking energy: -362.244 Base-Backbone interact. energy: -0.765 local terms energy: -361.578461 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -83.539 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -95.817 Dist. restrs. and SS energy: 26.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1200.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.751160 (E_RNA) where: Base-Base interactions energy: -894.988 where: short stacking energy: -378.538 Base-Backbone interact. energy: -2.271 local terms energy: -325.491613 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -69.012 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -93.309 Dist. restrs. and SS energy: 22.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1620.505221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.505221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.024775 (E_RNA) where: Base-Base interactions energy: -1159.005 where: short stacking energy: -467.285 Base-Backbone interact. energy: -0.969 local terms energy: -469.050490 where: bonds (distance) C4'-P energy: -88.091 bonds (distance) P-C4' energy: -83.104 flat angles C4'-P-C4' energy: -98.737 flat angles P-C4'-P energy: -64.133 tors. eta vs tors. theta energy: -134.985 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1554.090620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.090620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.819550 (E_RNA) where: Base-Base interactions energy: -1114.715 where: short stacking energy: -454.096 Base-Backbone interact. energy: -1.566 local terms energy: -448.538367 where: bonds (distance) C4'-P energy: -81.878 bonds (distance) P-C4' energy: -79.948 flat angles C4'-P-C4' energy: -95.407 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -123.489 Dist. restrs. and SS energy: 10.729 (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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1541.093306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.093306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.815968 (E_RNA) where: Base-Base interactions energy: -1115.383 where: short stacking energy: -435.784 Base-Backbone interact. energy: -0.692 local terms energy: -437.741571 where: bonds (distance) C4'-P energy: -79.308 bonds (distance) P-C4' energy: -80.015 flat angles C4'-P-C4' energy: -91.966 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -118.821 Dist. restrs. and SS energy: 12.723 (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: 466 Temperature: 1.050000 Total energy: -1445.328047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.328047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.300281 (E_RNA) where: Base-Base interactions energy: -1031.849 where: short stacking energy: -423.046 Base-Backbone interact. energy: -1.855 local terms energy: -429.595600 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -82.396 flat angles C4'-P-C4' energy: -93.236 flat angles P-C4'-P energy: -61.677 tors. eta vs tors. theta energy: -117.279 Dist. restrs. and SS energy: 17.972 (S_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: 466 Temperature: 1.100000 Total energy: -1483.376875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.847155 (E_RNA) where: Base-Base interactions energy: -1080.397 where: short stacking energy: -428.801 Base-Backbone interact. energy: 4.151 local terms energy: -410.600939 where: bonds (distance) C4'-P energy: -71.807 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -91.153 flat angles P-C4'-P energy: -65.312 tors. eta vs tors. theta energy: -115.232 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1422.063429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.063429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.292024 (E_RNA) where: Base-Base interactions energy: -1043.854 where: short stacking energy: -421.123 Base-Backbone interact. energy: -1.384 local terms energy: -384.053472 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -92.253 flat angles P-C4'-P energy: -58.051 tors. eta vs tors. theta energy: -109.653 Dist. restrs. and SS energy: 7.229 (S_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: 466 Temperature: 1.200000 Total energy: -1360.636623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.636623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.371612 (E_RNA) where: Base-Base interactions energy: -969.970 where: short stacking energy: -407.261 Base-Backbone interact. energy: -1.192 local terms energy: -411.209666 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -79.433 flat angles C4'-P-C4' energy: -85.136 flat angles P-C4'-P energy: -58.006 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: 21.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1285.431315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.431315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.160654 (E_RNA) where: Base-Base interactions energy: -941.384 where: short stacking energy: -382.165 Base-Backbone interact. energy: -0.087 local terms energy: -367.689081 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -81.519 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -104.143 Dist. restrs. and SS energy: 23.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1249.547518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.547518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.274976 (E_RNA) where: Base-Base interactions energy: -890.526 where: short stacking energy: -367.028 Base-Backbone interact. energy: 0.876 local terms energy: -386.625291 where: bonds (distance) C4'-P energy: -81.572 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -96.381 Dist. restrs. and SS energy: 26.727 (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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1148.639576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.639576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.946070 (E_RNA) where: Base-Base interactions energy: -852.072 where: short stacking energy: -334.200 Base-Backbone interact. energy: 3.900 local terms energy: -330.774368 where: bonds (distance) C4'-P energy: -71.680 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -82.934 Dist. restrs. and SS energy: 30.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1618.996574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.996574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.252590 (E_RNA) where: Base-Base interactions energy: -1169.924 where: short stacking energy: -460.114 Base-Backbone interact. energy: 1.131 local terms energy: -463.459493 where: bonds (distance) C4'-P energy: -86.517 bonds (distance) P-C4' energy: -88.375 flat angles C4'-P-C4' energy: -88.635 flat angles P-C4'-P energy: -73.989 tors. eta vs tors. theta energy: -125.944 Dist. restrs. and SS energy: 13.256 (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: 467 Temperature: 0.950000 Total energy: -1548.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.790037 (E_RNA) where: Base-Base interactions energy: -1118.672 where: short stacking energy: -447.044 Base-Backbone interact. energy: -1.494 local terms energy: -442.624114 where: bonds (distance) C4'-P energy: -83.091 bonds (distance) P-C4' energy: -78.682 flat angles C4'-P-C4' energy: -96.091 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: 14.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1545.025830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.025830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.251403 (E_RNA) where: Base-Base interactions energy: -1109.879 where: short stacking energy: -442.712 Base-Backbone interact. energy: -0.630 local terms energy: -445.742387 where: bonds (distance) C4'-P energy: -86.670 bonds (distance) P-C4' energy: -88.421 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -119.275 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1493.749590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.749590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.707367 (E_RNA) where: Base-Base interactions energy: -1060.970 where: short stacking energy: -424.162 Base-Backbone interact. energy: -1.078 local terms energy: -435.658964 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -83.709 flat angles C4'-P-C4' energy: -86.283 flat angles P-C4'-P energy: -62.929 tors. eta vs tors. theta energy: -120.631 Dist. restrs. and SS energy: 3.958 (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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1425.342454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.342454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.117383 (E_RNA) where: Base-Base interactions energy: -1025.088 where: short stacking energy: -411.086 Base-Backbone interact. energy: -1.323 local terms energy: -410.706148 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -85.263 flat angles P-C4'-P energy: -59.491 tors. eta vs tors. theta energy: -121.946 Dist. restrs. and SS energy: 11.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1358.573766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.573766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.853438 (E_RNA) where: Base-Base interactions energy: -966.079 where: short stacking energy: -392.578 Base-Backbone interact. energy: -1.218 local terms energy: -405.556017 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -90.127 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -107.840 Dist. restrs. and SS energy: 14.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1393.313935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.313935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.102759 (E_RNA) where: Base-Base interactions energy: -1005.117 where: short stacking energy: -402.388 Base-Backbone interact. energy: 0.331 local terms energy: -401.317243 where: bonds (distance) C4'-P energy: -67.481 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -89.475 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -110.525 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1289.335414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.335414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.564571 (E_RNA) where: Base-Base interactions energy: -961.503 where: short stacking energy: -385.766 Base-Backbone interact. energy: 2.080 local terms energy: -353.141643 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: 23.229 (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: 467 Temperature: 1.300000 Total energy: -1245.567463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.567463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.374604 (E_RNA) where: Base-Base interactions energy: -907.879 where: short stacking energy: -344.474 Base-Backbone interact. energy: -2.368 local terms energy: -366.127734 where: bonds (distance) C4'-P energy: -72.252 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -89.318 Dist. restrs. and SS energy: 30.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1166.919202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.919202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.363962 (E_RNA) where: Base-Base interactions energy: -840.264 where: short stacking energy: -336.472 Base-Backbone interact. energy: 0.099 local terms energy: -346.199767 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -67.434 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -89.593 Dist. restrs. and SS energy: 19.445 (S_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: 468 Temperature: 0.900000 Total energy: -1601.098412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.098412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.857588 (E_RNA) where: Base-Base interactions energy: -1150.234 where: short stacking energy: -470.569 Base-Backbone interact. energy: -2.010 local terms energy: -456.613799 where: bonds (distance) C4'-P energy: -83.262 bonds (distance) P-C4' energy: -74.800 flat angles C4'-P-C4' energy: -104.472 flat angles P-C4'-P energy: -66.115 tors. eta vs tors. theta energy: -127.966 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1554.051881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.051881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.053270 (E_RNA) where: Base-Base interactions energy: -1108.877 where: short stacking energy: -460.124 Base-Backbone interact. energy: -1.829 local terms energy: -458.348046 where: bonds (distance) C4'-P energy: -84.002 bonds (distance) P-C4' energy: -84.250 flat angles C4'-P-C4' energy: -100.316 flat angles P-C4'-P energy: -65.222 tors. eta vs tors. theta energy: -124.559 Dist. restrs. and SS energy: 15.001 (S_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: 468 Temperature: 1.000000 Total energy: -1537.070952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.070952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.697052 (E_RNA) where: Base-Base interactions energy: -1102.599 where: short stacking energy: -450.672 Base-Backbone interact. energy: -3.014 local terms energy: -440.084822 where: bonds (distance) C4'-P energy: -79.685 bonds (distance) P-C4' energy: -85.536 flat angles C4'-P-C4' energy: -94.578 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -124.431 Dist. restrs. and SS energy: 8.626 (S_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: 468 Temperature: 1.050000 Total energy: -1478.823486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.823486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.584155 (E_RNA) where: Base-Base interactions energy: -1061.359 where: short stacking energy: -418.583 Base-Backbone interact. energy: -1.951 local terms energy: -424.274418 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -86.903 flat angles C4'-P-C4' energy: -90.052 flat angles P-C4'-P energy: -55.706 tors. eta vs tors. theta energy: -116.967 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1438.238667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.238667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.650771 (E_RNA) where: Base-Base interactions energy: -1026.917 where: short stacking energy: -425.314 Base-Backbone interact. energy: -2.376 local terms energy: -424.357682 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -86.234 flat angles C4'-P-C4' energy: -90.835 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -116.652 Dist. restrs. and SS energy: 15.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1367.761824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.761824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.681211 (E_RNA) where: Base-Base interactions energy: -977.303 where: short stacking energy: -388.019 Base-Backbone interact. energy: -2.154 local terms energy: -400.224938 where: bonds (distance) C4'-P energy: -77.555 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -95.770 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 11.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1389.777965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.777965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.561924 (E_RNA) where: Base-Base interactions energy: -1023.246 where: short stacking energy: -384.770 Base-Backbone interact. energy: -2.205 local terms energy: -374.110051 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -86.834 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -100.518 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1283.180384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.180384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.461894 (E_RNA) where: Base-Base interactions energy: -923.392 where: short stacking energy: -379.745 Base-Backbone interact. energy: -1.211 local terms energy: -383.858786 where: bonds (distance) C4'-P energy: -72.820 bonds (distance) P-C4' energy: -75.727 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -98.462 Dist. restrs. and SS energy: 25.282 (S_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: 468 Temperature: 1.300000 Total energy: -1247.737739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.737739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.873341 (E_RNA) where: Base-Base interactions energy: -925.749 where: short stacking energy: -355.052 Base-Backbone interact. energy: 4.787 local terms energy: -350.911817 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -69.916 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -92.439 Dist. restrs. and SS energy: 24.136 (S_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: 468 Temperature: 1.350000 Total energy: -1200.064837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.064837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.369975 (E_RNA) where: Base-Base interactions energy: -884.703 where: short stacking energy: -359.697 Base-Backbone interact. energy: 1.073 local terms energy: -354.739541 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -89.191 Dist. restrs. and SS energy: 38.305 (S_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: 469 Temperature: 0.900000 Total energy: -1612.023343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.023343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.761622 (E_RNA) where: Base-Base interactions energy: -1169.626 where: short stacking energy: -472.689 Base-Backbone interact. energy: 0.085 local terms energy: -452.220085 where: bonds (distance) C4'-P energy: -80.815 bonds (distance) P-C4' energy: -76.418 flat angles C4'-P-C4' energy: -104.331 flat angles P-C4'-P energy: -65.596 tors. eta vs tors. theta energy: -125.061 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1575.258075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.258075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.875874 (E_RNA) where: Base-Base interactions energy: -1128.731 where: short stacking energy: -454.877 Base-Backbone interact. energy: -1.001 local terms energy: -453.144182 where: bonds (distance) C4'-P energy: -84.243 bonds (distance) P-C4' energy: -80.036 flat angles C4'-P-C4' energy: -97.108 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -127.907 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1531.435947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.435947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.491178 (E_RNA) where: Base-Base interactions energy: -1109.731 where: short stacking energy: -456.674 Base-Backbone interact. energy: -2.866 local terms energy: -432.894409 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -87.119 flat angles C4'-P-C4' energy: -93.749 flat angles P-C4'-P energy: -59.479 tors. eta vs tors. theta energy: -122.012 Dist. restrs. and SS energy: 14.055 (S_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: 469 Temperature: 1.050000 Total energy: -1486.687989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.687989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.344842 (E_RNA) where: Base-Base interactions energy: -1087.651 where: short stacking energy: -426.368 Base-Backbone interact. energy: 2.154 local terms energy: -403.847978 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -67.755 flat angles C4'-P-C4' energy: -88.324 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -117.827 Dist. restrs. and SS energy: 2.657 (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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1418.270756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.270756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.247669 (E_RNA) where: Base-Base interactions energy: -1040.042 where: short stacking energy: -410.573 Base-Backbone interact. energy: 2.708 local terms energy: -391.913422 where: bonds (distance) C4'-P energy: -76.983 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -82.784 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -111.861 Dist. restrs. and SS energy: 10.977 (S_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: 469 Temperature: 1.150000 Total energy: -1381.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.734059 (E_RNA) where: Base-Base interactions energy: -981.660 where: short stacking energy: -390.105 Base-Backbone interact. energy: 1.117 local terms energy: -412.191935 where: bonds (distance) C4'-P energy: -78.238 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -89.576 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -107.204 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1340.448595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.448595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.675707 (E_RNA) where: Base-Base interactions energy: -981.267 where: short stacking energy: -369.486 Base-Backbone interact. energy: -1.161 local terms energy: -371.247419 where: bonds (distance) C4'-P energy: -70.440 bonds (distance) P-C4' energy: -74.415 flat angles C4'-P-C4' energy: -84.074 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -91.245 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1275.885685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.885685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.283593 (E_RNA) where: Base-Base interactions energy: -929.143 where: short stacking energy: -371.195 Base-Backbone interact. energy: -0.644 local terms energy: -367.496613 where: bonds (distance) C4'-P energy: -74.834 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -69.587 flat angles P-C4'-P energy: -57.835 tors. eta vs tors. theta energy: -101.202 Dist. restrs. and SS energy: 21.398 (S_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: 469 Temperature: 1.300000 Total energy: -1283.039044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.039044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.940627 (E_RNA) where: Base-Base interactions energy: -937.396 where: short stacking energy: -363.878 Base-Backbone interact. energy: 0.302 local terms energy: -364.846521 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 18.902 (S_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: 469 Temperature: 1.350000 Total energy: -1162.616668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.616668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.515567 (E_RNA) where: Base-Base interactions energy: -872.943 where: short stacking energy: -343.667 Base-Backbone interact. energy: -0.627 local terms energy: -320.945463 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -86.359 Dist. restrs. and SS energy: 31.899 (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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1614.178300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.178300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.665445 (E_RNA) where: Base-Base interactions energy: -1160.514 where: short stacking energy: -470.439 Base-Backbone interact. energy: -2.599 local terms energy: -463.552500 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -82.353 flat angles C4'-P-C4' energy: -100.841 flat angles P-C4'-P energy: -66.303 tors. eta vs tors. theta energy: -131.968 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1548.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.824998 (E_RNA) where: Base-Base interactions energy: -1102.292 where: short stacking energy: -436.642 Base-Backbone interact. energy: 1.482 local terms energy: -459.015314 where: bonds (distance) C4'-P energy: -91.764 bonds (distance) P-C4' energy: -80.975 flat angles C4'-P-C4' energy: -95.794 flat angles P-C4'-P energy: -69.302 tors. eta vs tors. theta energy: -121.179 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1560.635107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.635107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.239703 (E_RNA) where: Base-Base interactions energy: -1157.084 where: short stacking energy: -462.516 Base-Backbone interact. energy: -1.852 local terms energy: -414.303167 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -74.745 flat angles C4'-P-C4' energy: -100.986 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -127.882 Dist. restrs. and SS energy: 12.605 (S_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: 470 Temperature: 1.050000 Total energy: -1492.564608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.564608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.747977 (E_RNA) where: Base-Base interactions energy: -1081.555 where: short stacking energy: -438.979 Base-Backbone interact. energy: 4.812 local terms energy: -427.005683 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -85.860 flat angles C4'-P-C4' energy: -94.815 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -125.998 Dist. restrs. and SS energy: 11.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1423.590342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.590342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.965004 (E_RNA) where: Base-Base interactions energy: -1049.208 where: short stacking energy: -426.356 Base-Backbone interact. energy: -0.719 local terms energy: -387.037681 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -93.275 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -111.007 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1398.152771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.152771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.377545 (E_RNA) where: Base-Base interactions energy: -1018.916 where: short stacking energy: -413.897 Base-Backbone interact. energy: -1.443 local terms energy: -392.018392 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -72.880 flat angles C4'-P-C4' energy: -87.887 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -112.347 Dist. restrs. and SS energy: 14.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1355.071487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.071487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.683679 (E_RNA) where: Base-Base interactions energy: -987.517 where: short stacking energy: -400.213 Base-Backbone interact. energy: -0.307 local terms energy: -384.859483 where: bonds (distance) C4'-P energy: -77.007 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -87.557 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -106.450 Dist. restrs. and SS energy: 17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1282.137587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.137587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.526702 (E_RNA) where: Base-Base interactions energy: -941.966 where: short stacking energy: -383.626 Base-Backbone interact. energy: 4.161 local terms energy: -357.721331 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -76.485 flat angles C4'-P-C4' energy: -75.411 flat angles P-C4'-P energy: -48.826 tors. eta vs tors. theta energy: -101.189 Dist. restrs. and SS energy: 13.389 (S_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: 470 Temperature: 1.300000 Total energy: -1253.994138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.994138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.259132 (E_RNA) where: Base-Base interactions energy: -930.173 where: short stacking energy: -342.274 Base-Backbone interact. energy: 2.293 local terms energy: -346.378954 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -97.703 Dist. restrs. and SS energy: 20.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1152.165280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.165280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.902975 (E_RNA) where: Base-Base interactions energy: -850.689 where: short stacking energy: -318.567 Base-Backbone interact. energy: -1.336 local terms energy: -331.877893 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -69.729 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 31.738 (S_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: 471 Temperature: 0.900000 Total energy: -1617.207266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.207266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.434965 (E_RNA) where: Base-Base interactions energy: -1161.818 where: short stacking energy: -461.654 Base-Backbone interact. energy: -2.666 local terms energy: -463.951650 where: bonds (distance) C4'-P energy: -80.976 bonds (distance) P-C4' energy: -88.689 flat angles C4'-P-C4' energy: -99.139 flat angles P-C4'-P energy: -66.982 tors. eta vs tors. theta energy: -128.166 Dist. restrs. and SS energy: 11.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1576.451939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.451939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.925937 (E_RNA) where: Base-Base interactions energy: -1139.474 where: short stacking energy: -439.430 Base-Backbone interact. energy: -2.224 local terms energy: -447.228122 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -90.562 flat angles C4'-P-C4' energy: -96.954 flat angles P-C4'-P energy: -64.507 tors. eta vs tors. theta energy: -119.443 Dist. restrs. and SS energy: 12.474 (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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1535.107414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.107414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.964838 (E_RNA) where: Base-Base interactions energy: -1103.306 where: short stacking energy: -440.924 Base-Backbone interact. energy: -1.370 local terms energy: -436.289112 where: bonds (distance) C4'-P energy: -82.708 bonds (distance) P-C4' energy: -77.286 flat angles C4'-P-C4' energy: -97.057 flat angles P-C4'-P energy: -59.041 tors. eta vs tors. theta energy: -120.197 Dist. restrs. and SS energy: 5.857 (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: 471 Temperature: 1.050000 Total energy: -1466.264501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.264501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.745277 (E_RNA) where: Base-Base interactions energy: -1061.120 where: short stacking energy: -425.164 Base-Backbone interact. energy: 1.623 local terms energy: -417.248169 where: bonds (distance) C4'-P energy: -72.822 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -94.244 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -122.269 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1460.850117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.850117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.924436 (E_RNA) where: Base-Base interactions energy: -1069.457 where: short stacking energy: -439.056 Base-Backbone interact. energy: -2.185 local terms energy: -401.282447 where: bonds (distance) C4'-P energy: -69.172 bonds (distance) P-C4' energy: -75.486 flat angles C4'-P-C4' energy: -89.620 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -112.090 Dist. restrs. and SS energy: 12.074 (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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1428.427144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.427144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.969465 (E_RNA) where: Base-Base interactions energy: -1011.977 where: short stacking energy: -404.522 Base-Backbone interact. energy: -1.991 local terms energy: -425.001714 where: bonds (distance) C4'-P energy: -80.119 bonds (distance) P-C4' energy: -73.365 flat angles C4'-P-C4' energy: -95.135 flat angles P-C4'-P energy: -59.984 tors. eta vs tors. theta energy: -116.399 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1342.896375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.896375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.788509 (E_RNA) where: Base-Base interactions energy: -980.496 where: short stacking energy: -380.980 Base-Backbone interact. energy: -1.929 local terms energy: -376.363124 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -91.042 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -106.773 Dist. restrs. and SS energy: 15.892 (S_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: 471 Temperature: 1.250000 Total energy: -1316.500604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.500604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.410882 (E_RNA) where: Base-Base interactions energy: -936.226 where: short stacking energy: -366.385 Base-Backbone interact. energy: -1.095 local terms energy: -400.089097 where: bonds (distance) C4'-P energy: -77.803 bonds (distance) P-C4' energy: -76.458 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -115.756 Dist. restrs. and SS energy: 20.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1263.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.753888 (E_RNA) where: Base-Base interactions energy: -932.129 where: short stacking energy: -372.708 Base-Backbone interact. energy: 0.304 local terms energy: -355.928714 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -101.761 Dist. restrs. and SS energy: 24.663 (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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1150.784007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.784007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.836973 (E_RNA) where: Base-Base interactions energy: -876.352 where: short stacking energy: -353.885 Base-Backbone interact. energy: 2.601 local terms energy: -307.086122 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: 30.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1636.123819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.123819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.553117 (E_RNA) where: Base-Base interactions energy: -1191.382 where: short stacking energy: -486.216 Base-Backbone interact. energy: -2.478 local terms energy: -453.693168 where: bonds (distance) C4'-P energy: -75.786 bonds (distance) P-C4' energy: -86.302 flat angles C4'-P-C4' energy: -95.361 flat angles P-C4'-P energy: -64.254 tors. eta vs tors. theta energy: -131.990 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1576.150140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.150140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.328744 (E_RNA) where: Base-Base interactions energy: -1139.924 where: short stacking energy: -452.081 Base-Backbone interact. energy: -3.477 local terms energy: -447.927759 where: bonds (distance) C4'-P energy: -79.460 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -103.736 flat angles P-C4'-P energy: -70.711 tors. eta vs tors. theta energy: -125.741 Dist. restrs. and SS energy: 15.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1545.225982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.225982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.486710 (E_RNA) where: Base-Base interactions energy: -1118.760 where: short stacking energy: -456.309 Base-Backbone interact. energy: -0.577 local terms energy: -431.150134 where: bonds (distance) C4'-P energy: -77.000 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -90.177 flat angles P-C4'-P energy: -64.653 tors. eta vs tors. theta energy: -128.227 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1486.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.264748 (E_RNA) where: Base-Base interactions energy: -1075.894 where: short stacking energy: -449.057 Base-Backbone interact. energy: 4.694 local terms energy: -427.064586 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -78.687 flat angles C4'-P-C4' energy: -91.673 flat angles P-C4'-P energy: -65.435 tors. eta vs tors. theta energy: -121.553 Dist. restrs. and SS energy: 11.728 (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: 472 Temperature: 1.100000 Total energy: -1451.431814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.431814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.981879 (E_RNA) where: Base-Base interactions energy: -1041.698 where: short stacking energy: -417.227 Base-Backbone interact. energy: 2.354 local terms energy: -425.638242 where: bonds (distance) C4'-P energy: -84.091 bonds (distance) P-C4' energy: -82.506 flat angles C4'-P-C4' energy: -92.471 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -114.045 Dist. restrs. and SS energy: 13.550 (S_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: 472 Temperature: 1.150000 Total energy: -1425.370072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.370072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.460552 (E_RNA) where: Base-Base interactions energy: -1028.875 where: short stacking energy: -417.662 Base-Backbone interact. energy: -1.545 local terms energy: -401.040232 where: bonds (distance) C4'-P energy: -79.455 bonds (distance) P-C4' energy: -64.934 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -116.639 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1355.092335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.092335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.288487 (E_RNA) where: Base-Base interactions energy: -1001.488 where: short stacking energy: -390.954 Base-Backbone interact. energy: 1.327 local terms energy: -372.127657 where: bonds (distance) C4'-P energy: -74.424 bonds (distance) P-C4' energy: -70.375 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -49.526 tors. eta vs tors. theta energy: -98.405 Dist. restrs. and SS energy: 17.196 (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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1294.402696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.402696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.600640 (E_RNA) where: Base-Base interactions energy: -940.389 where: short stacking energy: -369.814 Base-Backbone interact. energy: 4.694 local terms energy: -371.905618 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -84.648 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -101.701 Dist. restrs. and SS energy: 13.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1268.360695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.360695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.494611 (E_RNA) where: Base-Base interactions energy: -939.296 where: short stacking energy: -361.846 Base-Backbone interact. energy: 0.404 local terms energy: -354.602767 where: bonds (distance) C4'-P energy: -82.659 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -90.952 Dist. restrs. and SS energy: 25.134 (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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1178.627052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.627052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.221324 (E_RNA) where: Base-Base interactions energy: -866.069 where: short stacking energy: -344.091 Base-Backbone interact. energy: -2.626 local terms energy: -345.526264 where: bonds (distance) C4'-P energy: -76.035 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -52.131 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: 35.594 (S_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: 473 Temperature: 0.900000 Total energy: -1631.982612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.982612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.300403 (E_RNA) where: Base-Base interactions energy: -1166.582 where: short stacking energy: -476.276 Base-Backbone interact. energy: -3.565 local terms energy: -474.153782 where: bonds (distance) C4'-P energy: -76.217 bonds (distance) P-C4' energy: -92.809 flat angles C4'-P-C4' energy: -101.788 flat angles P-C4'-P energy: -70.592 tors. eta vs tors. theta energy: -132.748 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1578.504940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.504940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.579306 (E_RNA) where: Base-Base interactions energy: -1127.956 where: short stacking energy: -452.405 Base-Backbone interact. energy: -3.216 local terms energy: -459.406438 where: bonds (distance) C4'-P energy: -86.051 bonds (distance) P-C4' energy: -83.874 flat angles C4'-P-C4' energy: -99.024 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -127.622 Dist. restrs. and SS energy: 12.074 (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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1552.384943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.384943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.740793 (E_RNA) where: Base-Base interactions energy: -1105.886 where: short stacking energy: -463.596 Base-Backbone interact. energy: -2.541 local terms energy: -450.313439 where: bonds (distance) C4'-P energy: -82.421 bonds (distance) P-C4' energy: -82.345 flat angles C4'-P-C4' energy: -97.458 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -128.342 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1504.312011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.312011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.808834 (E_RNA) where: Base-Base interactions energy: -1083.278 where: short stacking energy: -428.806 Base-Backbone interact. energy: -2.282 local terms energy: -429.248820 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -85.168 flat angles C4'-P-C4' energy: -99.822 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -122.457 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1441.132707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.132707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.716158 (E_RNA) where: Base-Base interactions energy: -1035.408 where: short stacking energy: -418.274 Base-Backbone interact. energy: -2.484 local terms energy: -411.823613 where: bonds (distance) C4'-P energy: -78.643 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -90.751 flat angles P-C4'-P energy: -54.591 tors. eta vs tors. theta energy: -110.064 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1403.222736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.222736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.593412 (E_RNA) where: Base-Base interactions energy: -1022.674 where: short stacking energy: -403.310 Base-Backbone interact. energy: -0.823 local terms energy: -393.095900 where: bonds (distance) C4'-P energy: -83.431 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -80.540 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -114.161 Dist. restrs. and SS energy: 13.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1394.326706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.326706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.614288 (E_RNA) where: Base-Base interactions energy: -1004.219 where: short stacking energy: -393.495 Base-Backbone interact. energy: -4.311 local terms energy: -394.083490 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -95.698 flat angles C4'-P-C4' energy: -84.933 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -109.894 Dist. restrs. and SS energy: 8.288 (S_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: 473 Temperature: 1.250000 Total energy: -1317.811341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.811341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.082521 (E_RNA) where: Base-Base interactions energy: -966.360 where: short stacking energy: -383.585 Base-Backbone interact. energy: 0.991 local terms energy: -362.713181 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -108.689 Dist. restrs. and SS energy: 10.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1217.933807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.933807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.090924 (E_RNA) where: Base-Base interactions energy: -905.576 where: short stacking energy: -354.363 Base-Backbone interact. energy: -2.615 local terms energy: -341.899551 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -77.141 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: 32.157 (S_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: 473 Temperature: 1.350000 Total energy: -1183.304903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.304903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.533509 (E_RNA) where: Base-Base interactions energy: -884.785 where: short stacking energy: -342.722 Base-Backbone interact. energy: 0.537 local terms energy: -339.285768 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -54.091 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: 40.229 (S_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: 474 Temperature: 0.900000 Total energy: -1610.219496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.219496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.057297 (E_RNA) where: Base-Base interactions energy: -1150.183 where: short stacking energy: -466.070 Base-Backbone interact. energy: -2.129 local terms energy: -468.745770 where: bonds (distance) C4'-P energy: -91.878 bonds (distance) P-C4' energy: -83.378 flat angles C4'-P-C4' energy: -96.232 flat angles P-C4'-P energy: -64.784 tors. eta vs tors. theta energy: -132.474 Dist. restrs. and SS energy: 10.838 (S_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: 474 Temperature: 0.950000 Total energy: -1586.934432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.934432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.024709 (E_RNA) where: Base-Base interactions energy: -1134.677 where: short stacking energy: -468.647 Base-Backbone interact. energy: -1.549 local terms energy: -459.798364 where: bonds (distance) C4'-P energy: -91.059 bonds (distance) P-C4' energy: -82.321 flat angles C4'-P-C4' energy: -99.464 flat angles P-C4'-P energy: -63.804 tors. eta vs tors. theta energy: -123.150 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1547.201506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.201506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.640393 (E_RNA) where: Base-Base interactions energy: -1108.411 where: short stacking energy: -449.521 Base-Backbone interact. energy: -0.164 local terms energy: -447.065151 where: bonds (distance) C4'-P energy: -88.497 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -94.240 flat angles P-C4'-P energy: -63.978 tors. eta vs tors. theta energy: -125.712 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: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1494.227363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.227363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.515795 (E_RNA) where: Base-Base interactions energy: -1095.214 where: short stacking energy: -435.724 Base-Backbone interact. energy: 2.385 local terms energy: -415.686313 where: bonds (distance) C4'-P energy: -74.593 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -94.689 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -117.314 Dist. restrs. and SS energy: 14.288 (S_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: 474 Temperature: 1.100000 Total energy: -1454.773252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.773252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.177535 (E_RNA) where: Base-Base interactions energy: -1038.182 where: short stacking energy: -427.529 Base-Backbone interact. energy: -0.185 local terms energy: -425.810066 where: bonds (distance) C4'-P energy: -76.370 bonds (distance) P-C4' energy: -84.798 flat angles C4'-P-C4' energy: -89.278 flat angles P-C4'-P energy: -60.682 tors. eta vs tors. theta energy: -114.682 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1409.204980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.204980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.472825 (E_RNA) where: Base-Base interactions energy: -1046.868 where: short stacking energy: -426.951 Base-Backbone interact. energy: -1.099 local terms energy: -375.505911 where: bonds (distance) C4'-P energy: -67.765 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -81.300 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -118.477 Dist. restrs. and SS energy: 14.268 (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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1414.898142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.898142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.233123 (E_RNA) where: Base-Base interactions energy: -1030.689 where: short stacking energy: -404.802 Base-Backbone interact. energy: -0.105 local terms energy: -389.439203 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -93.600 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -101.005 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1317.471032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.471032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.530884 (E_RNA) where: Base-Base interactions energy: -955.267 where: short stacking energy: -381.942 Base-Backbone interact. energy: -0.217 local terms energy: -379.046693 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -86.458 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -110.109 Dist. restrs. and SS energy: 17.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1255.288457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.288457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.657293 (E_RNA) where: Base-Base interactions energy: -912.727 where: short stacking energy: -357.893 Base-Backbone interact. energy: -2.714 local terms energy: -357.215523 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -80.814 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 17.369 (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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1234.248637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.248637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.146401 (E_RNA) where: Base-Base interactions energy: -928.976 where: short stacking energy: -374.554 Base-Backbone interact. energy: -1.382 local terms energy: -333.788403 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -76.437 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -106.644 Dist. restrs. and SS energy: 29.898 (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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1636.012891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.012891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.126562 (E_RNA) where: Base-Base interactions energy: -1182.553 where: short stacking energy: -476.648 Base-Backbone interact. energy: -2.530 local terms energy: -464.043980 where: bonds (distance) C4'-P energy: -80.257 bonds (distance) P-C4' energy: -87.650 flat angles C4'-P-C4' energy: -94.833 flat angles P-C4'-P energy: -67.151 tors. eta vs tors. theta energy: -134.152 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1598.209623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.209623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.113921 (E_RNA) where: Base-Base interactions energy: -1136.649 where: short stacking energy: -479.719 Base-Backbone interact. energy: -4.709 local terms energy: -466.755718 where: bonds (distance) C4'-P energy: -75.954 bonds (distance) P-C4' energy: -78.244 flat angles C4'-P-C4' energy: -108.855 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -138.999 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1530.453434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.453434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.800907 (E_RNA) where: Base-Base interactions energy: -1104.752 where: short stacking energy: -447.035 Base-Backbone interact. energy: -2.360 local terms energy: -432.688509 where: bonds (distance) C4'-P energy: -75.605 bonds (distance) P-C4' energy: -73.263 flat angles C4'-P-C4' energy: -87.652 flat angles P-C4'-P energy: -68.837 tors. eta vs tors. theta energy: -127.330 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1477.715601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.715601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.770465 (E_RNA) where: Base-Base interactions energy: -1088.066 where: short stacking energy: -433.545 Base-Backbone interact. energy: 1.127 local terms energy: -404.831416 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -76.550 flat angles C4'-P-C4' energy: -91.203 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -116.793 Dist. restrs. and SS energy: 14.055 (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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1451.042332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.042332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.662419 (E_RNA) where: Base-Base interactions energy: -1047.719 where: short stacking energy: -436.780 Base-Backbone interact. energy: 8.191 local terms energy: -425.134581 where: bonds (distance) C4'-P energy: -68.597 bonds (distance) P-C4' energy: -87.623 flat angles C4'-P-C4' energy: -85.648 flat angles P-C4'-P energy: -66.272 tors. eta vs tors. theta energy: -116.995 Dist. restrs. and SS energy: 13.620 (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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1399.691152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.626287 (E_RNA) where: Base-Base interactions energy: -999.580 where: short stacking energy: -401.923 Base-Backbone interact. energy: 0.922 local terms energy: -404.968010 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -68.160 tors. eta vs tors. theta energy: -115.534 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1389.561508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.561508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.966754 (E_RNA) where: Base-Base interactions energy: -1010.901 where: short stacking energy: -401.246 Base-Backbone interact. energy: -3.253 local terms energy: -390.813127 where: bonds (distance) C4'-P energy: -59.449 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -91.032 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -111.884 Dist. restrs. and SS energy: 15.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1338.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.604708 (E_RNA) where: Base-Base interactions energy: -976.007 where: short stacking energy: -394.167 Base-Backbone interact. energy: 1.244 local terms energy: -371.841662 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -87.398 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -107.190 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1245.031011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.031011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.683656 (E_RNA) where: Base-Base interactions energy: -907.615 where: short stacking energy: -361.637 Base-Backbone interact. energy: 0.748 local terms energy: -369.816314 where: bonds (distance) C4'-P energy: -59.232 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -81.608 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 31.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1160.950724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.950724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.888608 (E_RNA) where: Base-Base interactions energy: -841.980 where: short stacking energy: -325.336 Base-Backbone interact. energy: -2.664 local terms energy: -331.244322 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -68.960 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -87.107 Dist. restrs. and SS energy: 14.938 (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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1621.299404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.299404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.618051 (E_RNA) where: Base-Base interactions energy: -1185.164 where: short stacking energy: -478.350 Base-Backbone interact. energy: -3.261 local terms energy: -447.193060 where: bonds (distance) C4'-P energy: -75.645 bonds (distance) P-C4' energy: -85.833 flat angles C4'-P-C4' energy: -94.550 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -132.768 Dist. restrs. and SS energy: 14.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1614.518126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.518126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.102772 (E_RNA) where: Base-Base interactions energy: -1172.920 where: short stacking energy: -474.322 Base-Backbone interact. energy: -0.054 local terms energy: -453.128766 where: bonds (distance) C4'-P energy: -83.913 bonds (distance) P-C4' energy: -86.693 flat angles C4'-P-C4' energy: -94.972 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -130.346 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1531.858691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.858691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.406832 (E_RNA) where: Base-Base interactions energy: -1112.958 where: short stacking energy: -429.878 Base-Backbone interact. energy: 2.127 local terms energy: -433.575858 where: bonds (distance) C4'-P energy: -89.222 bonds (distance) P-C4' energy: -83.270 flat angles C4'-P-C4' energy: -89.422 flat angles P-C4'-P energy: -59.321 tors. eta vs tors. theta energy: -112.341 Dist. restrs. and SS energy: 12.548 (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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1510.037782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.037782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.540501 (E_RNA) where: Base-Base interactions energy: -1081.241 where: short stacking energy: -437.574 Base-Backbone interact. energy: -4.011 local terms energy: -436.288892 where: bonds (distance) C4'-P energy: -84.905 bonds (distance) P-C4' energy: -78.984 flat angles C4'-P-C4' energy: -91.418 flat angles P-C4'-P energy: -59.577 tors. eta vs tors. theta energy: -121.405 Dist. restrs. and SS energy: 11.503 (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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1444.448093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.340828 (E_RNA) where: Base-Base interactions energy: -1051.341 where: short stacking energy: -430.823 Base-Backbone interact. energy: 3.066 local terms energy: -403.066479 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -79.015 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -60.003 tors. eta vs tors. theta energy: -113.763 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1399.397148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.397148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.304374 (E_RNA) where: Base-Base interactions energy: -1017.476 where: short stacking energy: -420.700 Base-Backbone interact. energy: 1.953 local terms energy: -399.780768 where: bonds (distance) C4'-P energy: -75.537 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -92.230 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -107.619 Dist. restrs. and SS energy: 15.907 (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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1378.203493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.203493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.493221 (E_RNA) where: Base-Base interactions energy: -985.925 where: short stacking energy: -408.635 Base-Backbone interact. energy: 5.279 local terms energy: -412.847115 where: bonds (distance) C4'-P energy: -73.771 bonds (distance) P-C4' energy: -77.917 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -118.371 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1361.013696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.013696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.997426 (E_RNA) where: Base-Base interactions energy: -987.215 where: short stacking energy: -397.872 Base-Backbone interact. energy: 0.564 local terms energy: -398.346032 where: bonds (distance) C4'-P energy: -71.170 bonds (distance) P-C4' energy: -73.237 flat angles C4'-P-C4' energy: -93.240 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -118.698 Dist. restrs. and SS energy: 23.984 (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: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1244.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.974287 (E_RNA) where: Base-Base interactions energy: -915.494 where: short stacking energy: -357.830 Base-Backbone interact. energy: -2.210 local terms energy: -355.269985 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: 28.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1185.818792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.818792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.881175 (E_RNA) where: Base-Base interactions energy: -873.583 where: short stacking energy: -347.658 Base-Backbone interact. energy: -0.829 local terms energy: -330.469315 where: bonds (distance) C4'-P energy: -60.524 bonds (distance) P-C4' energy: -76.681 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -82.911 Dist. restrs. and SS energy: 19.062 (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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1634.400469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.400469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.653670 (E_RNA) where: Base-Base interactions energy: -1180.992 where: short stacking energy: -467.132 Base-Backbone interact. energy: -2.379 local terms energy: -462.282393 where: bonds (distance) C4'-P energy: -78.019 bonds (distance) P-C4' energy: -95.053 flat angles C4'-P-C4' energy: -102.040 flat angles P-C4'-P energy: -61.056 tors. eta vs tors. theta energy: -126.114 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1596.144040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.144040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.073223 (E_RNA) where: Base-Base interactions energy: -1141.549 where: short stacking energy: -465.350 Base-Backbone interact. energy: -1.637 local terms energy: -460.887634 where: bonds (distance) C4'-P energy: -83.087 bonds (distance) P-C4' energy: -82.487 flat angles C4'-P-C4' energy: -94.221 flat angles P-C4'-P energy: -73.257 tors. eta vs tors. theta energy: -127.836 Dist. restrs. and SS energy: 7.929 (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: 477 Temperature: 1.000000 Total energy: -1521.049629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.049629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.176184 (E_RNA) where: Base-Base interactions energy: -1111.859 where: short stacking energy: -430.302 Base-Backbone interact. energy: -1.581 local terms energy: -421.735468 where: bonds (distance) C4'-P energy: -76.315 bonds (distance) P-C4' energy: -85.629 flat angles C4'-P-C4' energy: -94.650 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: 14.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1529.605611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.605611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.260418 (E_RNA) where: Base-Base interactions energy: -1104.557 where: short stacking energy: -452.230 Base-Backbone interact. energy: -0.724 local terms energy: -427.978674 where: bonds (distance) C4'-P energy: -72.727 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -91.926 flat angles P-C4'-P energy: -64.518 tors. eta vs tors. theta energy: -126.815 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1465.890417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.398570 (E_RNA) where: Base-Base interactions energy: -1058.317 where: short stacking energy: -414.265 Base-Backbone interact. energy: 1.234 local terms energy: -420.315578 where: bonds (distance) C4'-P energy: -84.565 bonds (distance) P-C4' energy: -77.241 flat angles C4'-P-C4' energy: -85.344 flat angles P-C4'-P energy: -65.146 tors. eta vs tors. theta energy: -108.020 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1407.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.723532 (E_RNA) where: Base-Base interactions energy: -1048.534 where: short stacking energy: -424.524 Base-Backbone interact. energy: 4.355 local terms energy: -372.545125 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -114.900 Dist. restrs. and SS energy: 9.649 (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: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1392.658559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.658559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.655304 (E_RNA) where: Base-Base interactions energy: -1003.757 where: short stacking energy: -407.182 Base-Backbone interact. energy: -1.648 local terms energy: -404.249908 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -80.556 flat angles C4'-P-C4' energy: -91.485 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -110.844 Dist. restrs. and SS energy: 16.997 (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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1329.000291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.000291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.687779 (E_RNA) where: Base-Base interactions energy: -938.469 where: short stacking energy: -372.926 Base-Backbone interact. energy: -2.053 local terms energy: -408.164942 where: bonds (distance) C4'-P energy: -69.164 bonds (distance) P-C4' energy: -82.248 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -113.334 Dist. restrs. and SS energy: 19.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1222.161521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.161521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.165006 (E_RNA) where: Base-Base interactions energy: -914.299 where: short stacking energy: -356.113 Base-Backbone interact. energy: 1.732 local terms energy: -331.598008 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -96.753 Dist. restrs. and SS energy: 22.003 (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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1210.250755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.250755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.878774 (E_RNA) where: Base-Base interactions energy: -877.860 where: short stacking energy: -343.840 Base-Backbone interact. energy: -2.125 local terms energy: -356.893271 where: bonds (distance) C4'-P energy: -71.576 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: 26.628 (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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1642.153803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.153803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.163426 (E_RNA) where: Base-Base interactions energy: -1154.710 where: short stacking energy: -474.719 Base-Backbone interact. energy: -3.996 local terms energy: -489.457124 where: bonds (distance) C4'-P energy: -93.725 bonds (distance) P-C4' energy: -87.416 flat angles C4'-P-C4' energy: -105.658 flat angles P-C4'-P energy: -71.688 tors. eta vs tors. theta energy: -130.970 Dist. restrs. and SS energy: 6.010 (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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1611.352500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.352500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.741142 (E_RNA) where: Base-Base interactions energy: -1167.803 where: short stacking energy: -452.224 Base-Backbone interact. energy: -0.701 local terms energy: -453.236846 where: bonds (distance) C4'-P energy: -78.448 bonds (distance) P-C4' energy: -82.476 flat angles C4'-P-C4' energy: -96.056 flat angles P-C4'-P energy: -74.029 tors. eta vs tors. theta energy: -122.228 Dist. restrs. and SS energy: 10.389 (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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1556.018174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.018174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.373175 (E_RNA) where: Base-Base interactions energy: -1123.975 where: short stacking energy: -451.449 Base-Backbone interact. energy: 2.822 local terms energy: -440.220497 where: bonds (distance) C4'-P energy: -79.765 bonds (distance) P-C4' energy: -78.379 flat angles C4'-P-C4' energy: -96.666 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -130.613 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1499.360609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.360609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.199531 (E_RNA) where: Base-Base interactions energy: -1093.375 where: short stacking energy: -441.919 Base-Backbone interact. energy: -1.562 local terms energy: -418.261675 where: bonds (distance) C4'-P energy: -79.545 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -87.496 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -113.444 Dist. restrs. and SS energy: 13.839 (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: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1453.789898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.789898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.290576 (E_RNA) where: Base-Base interactions energy: -1054.479 where: short stacking energy: -423.980 Base-Backbone interact. energy: 2.707 local terms energy: -412.518225 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -81.993 flat angles C4'-P-C4' energy: -88.270 flat angles P-C4'-P energy: -55.663 tors. eta vs tors. theta energy: -124.647 Dist. restrs. and SS energy: 10.501 (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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1415.007209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.764799 (E_RNA) where: Base-Base interactions energy: -1047.607 where: short stacking energy: -425.936 Base-Backbone interact. energy: 2.595 local terms energy: -382.752413 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -77.917 flat angles C4'-P-C4' energy: -81.402 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -115.620 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1369.524331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.524331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.676416 (E_RNA) where: Base-Base interactions energy: -994.084 where: short stacking energy: -409.491 Base-Backbone interact. energy: -2.672 local terms energy: -391.920436 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -81.393 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -106.685 Dist. restrs. and SS energy: 19.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1261.425530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.425530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.827837 (E_RNA) where: Base-Base interactions energy: -935.763 where: short stacking energy: -377.109 Base-Backbone interact. energy: -0.174 local terms energy: -349.890901 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -102.332 Dist. restrs. and SS energy: 24.402 (S_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: 478 Temperature: 1.300000 Total energy: -1239.876787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.876787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.120881 (E_RNA) where: Base-Base interactions energy: -922.062 where: short stacking energy: -365.399 Base-Backbone interact. energy: 3.152 local terms energy: -344.210610 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -78.397 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -104.368 Dist. restrs. and SS energy: 23.244 (S_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: 478 Temperature: 1.350000 Total energy: -1179.616750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.616750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.475432 (E_RNA) where: Base-Base interactions energy: -863.286 where: short stacking energy: -336.256 Base-Backbone interact. energy: 0.656 local terms energy: -342.845549 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -80.454 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 25.859 (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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1618.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.220202 (E_RNA) where: Base-Base interactions energy: -1158.636 where: short stacking energy: -468.453 Base-Backbone interact. energy: -1.732 local terms energy: -465.852096 where: bonds (distance) C4'-P energy: -81.880 bonds (distance) P-C4' energy: -94.111 flat angles C4'-P-C4' energy: -93.081 flat angles P-C4'-P energy: -69.826 tors. eta vs tors. theta energy: -126.955 Dist. restrs. and SS energy: 7.609 (S_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: 479 Temperature: 0.950000 Total energy: -1587.314961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.314961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.293739 (E_RNA) where: Base-Base interactions energy: -1145.484 where: short stacking energy: -463.819 Base-Backbone interact. energy: -1.012 local terms energy: -452.796848 where: bonds (distance) C4'-P energy: -75.757 bonds (distance) P-C4' energy: -90.806 flat angles C4'-P-C4' energy: -89.736 flat angles P-C4'-P energy: -74.961 tors. eta vs tors. theta energy: -121.536 Dist. restrs. and SS energy: 11.979 (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: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1559.115235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.115235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.666442 (E_RNA) where: Base-Base interactions energy: -1100.945 where: short stacking energy: -440.054 Base-Backbone interact. energy: -1.914 local terms energy: -461.807075 where: bonds (distance) C4'-P energy: -88.755 bonds (distance) P-C4' energy: -91.907 flat angles C4'-P-C4' energy: -95.655 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -131.593 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1499.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.001654 (E_RNA) where: Base-Base interactions energy: -1091.040 where: short stacking energy: -434.851 Base-Backbone interact. energy: -1.636 local terms energy: -418.325631 where: bonds (distance) C4'-P energy: -70.617 bonds (distance) P-C4' energy: -73.670 flat angles C4'-P-C4' energy: -93.097 flat angles P-C4'-P energy: -69.402 tors. eta vs tors. theta energy: -111.540 Dist. restrs. and SS energy: 11.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1440.232447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.232447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.176843 (E_RNA) where: Base-Base interactions energy: -1034.981 where: short stacking energy: -427.589 Base-Backbone interact. energy: -0.772 local terms energy: -414.423990 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -113.921 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1421.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.715624 (E_RNA) where: Base-Base interactions energy: -1050.402 where: short stacking energy: -426.783 Base-Backbone interact. energy: 1.591 local terms energy: -384.903749 where: bonds (distance) C4'-P energy: -77.277 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -56.790 tors. eta vs tors. theta energy: -115.453 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1353.710005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.710005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.124397 (E_RNA) where: Base-Base interactions energy: -999.222 where: short stacking energy: -411.195 Base-Backbone interact. energy: 2.424 local terms energy: -374.326513 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -114.745 Dist. restrs. and SS energy: 17.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1279.649756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.649756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.279681 (E_RNA) where: Base-Base interactions energy: -941.435 where: short stacking energy: -376.669 Base-Backbone interact. energy: 1.403 local terms energy: -365.247367 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -101.714 Dist. restrs. and SS energy: 25.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1217.549650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.549650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.517470 (E_RNA) where: Base-Base interactions energy: -872.641 where: short stacking energy: -353.210 Base-Backbone interact. energy: 1.175 local terms energy: -371.051537 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -76.483 flat angles C4'-P-C4' energy: -75.608 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -97.666 Dist. restrs. and SS energy: 24.968 (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: 479 Temperature: 1.350000 Total energy: -1191.070444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.070444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.258042 (E_RNA) where: Base-Base interactions energy: -894.255 where: short stacking energy: -335.420 Base-Backbone interact. energy: 1.773 local terms energy: -315.775966 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: 17.188 (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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1610.261928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.261928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.739397 (E_RNA) where: Base-Base interactions energy: -1150.746 where: short stacking energy: -452.095 Base-Backbone interact. energy: -1.185 local terms energy: -464.809229 where: bonds (distance) C4'-P energy: -83.954 bonds (distance) P-C4' energy: -86.838 flat angles C4'-P-C4' energy: -92.369 flat angles P-C4'-P energy: -72.867 tors. eta vs tors. theta energy: -128.781 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1580.093818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.093818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.631831 (E_RNA) where: Base-Base interactions energy: -1131.614 where: short stacking energy: -448.275 Base-Backbone interact. energy: -2.493 local terms energy: -457.524755 where: bonds (distance) C4'-P energy: -90.622 bonds (distance) P-C4' energy: -80.466 flat angles C4'-P-C4' energy: -89.231 flat angles P-C4'-P energy: -69.205 tors. eta vs tors. theta energy: -128.001 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1544.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.673825 (E_RNA) where: Base-Base interactions energy: -1110.034 where: short stacking energy: -459.542 Base-Backbone interact. energy: 0.460 local terms energy: -443.099905 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -96.399 flat angles P-C4'-P energy: -63.748 tors. eta vs tors. theta energy: -133.578 Dist. restrs. and SS energy: 8.238 (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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1493.215626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.215626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.603057 (E_RNA) where: Base-Base interactions energy: -1085.654 where: short stacking energy: -422.736 Base-Backbone interact. energy: 0.681 local terms energy: -417.630316 where: bonds (distance) C4'-P energy: -81.374 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -89.863 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -117.682 Dist. restrs. and SS energy: 9.387 (S_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: 480 Temperature: 1.100000 Total energy: -1491.358276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.358276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.556258 (E_RNA) where: Base-Base interactions energy: -1090.461 where: short stacking energy: -434.997 Base-Backbone interact. energy: -1.225 local terms energy: -403.870919 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -84.234 flat angles C4'-P-C4' energy: -79.208 flat angles P-C4'-P energy: -60.863 tors. eta vs tors. theta energy: -108.867 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1374.156194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.156194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.716784 (E_RNA) where: Base-Base interactions energy: -989.238 where: short stacking energy: -398.175 Base-Backbone interact. energy: -1.095 local terms energy: -390.384352 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -86.665 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -106.701 Dist. restrs. and SS energy: 6.561 (S_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: 480 Temperature: 1.200000 Total energy: -1375.741010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.741010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.768414 (E_RNA) where: Base-Base interactions energy: -1001.192 where: short stacking energy: -386.917 Base-Backbone interact. energy: -1.784 local terms energy: -390.791941 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -117.708 Dist. restrs. and SS energy: 18.027 (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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1315.331015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.331015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.504698 (E_RNA) where: Base-Base interactions energy: -966.097 where: short stacking energy: -400.776 Base-Backbone interact. energy: 0.863 local terms energy: -380.270771 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -73.651 flat angles C4'-P-C4' energy: -82.864 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -108.727 Dist. restrs. and SS energy: 30.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1244.204188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.204188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.381434 (E_RNA) where: Base-Base interactions energy: -906.815 where: short stacking energy: -369.348 Base-Backbone interact. energy: -1.764 local terms energy: -355.802659 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -68.917 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -95.824 Dist. restrs. and SS energy: 20.177 (S_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: 480 Temperature: 1.350000 Total energy: -1228.191706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.191706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.351444 (E_RNA) where: Base-Base interactions energy: -914.143 where: short stacking energy: -358.407 Base-Backbone interact. energy: -3.501 local terms energy: -333.707480 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -52.449 tors. eta vs tors. theta energy: -92.053 Dist. restrs. and SS energy: 23.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1624.977657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.977657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.814444 (E_RNA) where: Base-Base interactions energy: -1165.037 where: short stacking energy: -473.258 Base-Backbone interact. energy: -3.269 local terms energy: -460.509107 where: bonds (distance) C4'-P energy: -93.911 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -96.155 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -129.463 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1603.469250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.469250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.793938 (E_RNA) where: Base-Base interactions energy: -1177.382 where: short stacking energy: -464.434 Base-Backbone interact. energy: 3.778 local terms energy: -444.190338 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -96.251 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -128.876 Dist. restrs. and SS energy: 14.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1551.685715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.685715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.118946 (E_RNA) where: Base-Base interactions energy: -1120.928 where: short stacking energy: -442.884 Base-Backbone interact. energy: -3.041 local terms energy: -435.150095 where: bonds (distance) C4'-P energy: -75.957 bonds (distance) P-C4' energy: -76.951 flat angles C4'-P-C4' energy: -100.032 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -129.142 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1505.300853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.300853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.468595 (E_RNA) where: Base-Base interactions energy: -1089.898 where: short stacking energy: -431.509 Base-Backbone interact. energy: -1.167 local terms energy: -422.403256 where: bonds (distance) C4'-P energy: -84.689 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -87.543 flat angles P-C4'-P energy: -63.675 tors. eta vs tors. theta energy: -114.513 Dist. restrs. and SS energy: 8.168 (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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1461.242576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.242576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.517198 (E_RNA) where: Base-Base interactions energy: -1060.254 where: short stacking energy: -432.840 Base-Backbone interact. energy: -2.193 local terms energy: -402.070564 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -76.756 flat angles C4'-P-C4' energy: -86.910 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -121.089 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1424.225606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.225606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.211150 (E_RNA) where: Base-Base interactions energy: -1014.035 where: short stacking energy: -424.973 Base-Backbone interact. energy: 1.102 local terms energy: -426.277827 where: bonds (distance) C4'-P energy: -78.394 bonds (distance) P-C4' energy: -82.277 flat angles C4'-P-C4' energy: -95.192 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -119.656 Dist. restrs. and SS energy: 14.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1355.231753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.231753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.152720 (E_RNA) where: Base-Base interactions energy: -1002.258 where: short stacking energy: -420.239 Base-Backbone interact. energy: 1.350 local terms energy: -368.244542 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -72.446 flat angles C4'-P-C4' energy: -94.588 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -105.119 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1273.509511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.900141 (E_RNA) where: Base-Base interactions energy: -927.210 where: short stacking energy: -388.020 Base-Backbone interact. energy: -0.911 local terms energy: -368.779101 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -103.909 Dist. restrs. and SS energy: 23.391 (S_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: 481 Temperature: 1.300000 Total energy: -1248.919685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.919685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.231188 (E_RNA) where: Base-Base interactions energy: -908.687 where: short stacking energy: -346.739 Base-Backbone interact. energy: 2.103 local terms energy: -366.647455 where: bonds (distance) C4'-P energy: -73.670 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -91.116 Dist. restrs. and SS energy: 24.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1214.846802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.846802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.721452 (E_RNA) where: Base-Base interactions energy: -900.102 where: short stacking energy: -367.458 Base-Backbone interact. energy: 0.040 local terms energy: -331.659569 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -98.657 Dist. restrs. and SS energy: 16.875 (S_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: 482 Temperature: 0.900000 Total energy: -1633.818493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.818493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.079685 (E_RNA) where: Base-Base interactions energy: -1172.787 where: short stacking energy: -474.801 Base-Backbone interact. energy: 3.830 local terms energy: -474.122654 where: bonds (distance) C4'-P energy: -79.514 bonds (distance) P-C4' energy: -93.012 flat angles C4'-P-C4' energy: -101.673 flat angles P-C4'-P energy: -71.430 tors. eta vs tors. theta energy: -128.493 Dist. restrs. and SS energy: 9.261 (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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1582.818097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.818097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.701127 (E_RNA) where: Base-Base interactions energy: -1146.953 where: short stacking energy: -462.028 Base-Backbone interact. energy: 1.130 local terms energy: -443.878728 where: bonds (distance) C4'-P energy: -84.723 bonds (distance) P-C4' energy: -75.722 flat angles C4'-P-C4' energy: -95.552 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -124.643 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1553.698736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.698736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.576861 (E_RNA) where: Base-Base interactions energy: -1111.430 where: short stacking energy: -455.846 Base-Backbone interact. energy: -1.534 local terms energy: -445.613283 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -76.156 flat angles C4'-P-C4' energy: -100.645 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -131.944 Dist. restrs. and SS energy: 4.878 (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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1513.743702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.743702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.795007 (E_RNA) where: Base-Base interactions energy: -1102.937 where: short stacking energy: -445.213 Base-Backbone interact. energy: 7.018 local terms energy: -430.876327 where: bonds (distance) C4'-P energy: -84.543 bonds (distance) P-C4' energy: -71.310 flat angles C4'-P-C4' energy: -94.183 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -125.087 Dist. restrs. and SS energy: 13.051 (S_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: 482 Temperature: 1.100000 Total energy: -1478.189057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.189057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.241515 (E_RNA) where: Base-Base interactions energy: -1066.781 where: short stacking energy: -420.946 Base-Backbone interact. energy: -0.973 local terms energy: -418.487223 where: bonds (distance) C4'-P energy: -79.291 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -96.918 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -114.283 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1431.509657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.509657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.212882 (E_RNA) where: Base-Base interactions energy: -1058.715 where: short stacking energy: -433.161 Base-Backbone interact. energy: 4.803 local terms energy: -397.301297 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -96.681 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -110.216 Dist. restrs. and SS energy: 19.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1312.528904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.528904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.140786 (E_RNA) where: Base-Base interactions energy: -952.175 where: short stacking energy: -390.779 Base-Backbone interact. energy: -2.213 local terms energy: -384.752158 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -91.060 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -106.662 Dist. restrs. and SS energy: 26.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1308.975498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.680880 (E_RNA) where: Base-Base interactions energy: -945.343 where: short stacking energy: -387.259 Base-Backbone interact. energy: -3.748 local terms energy: -372.589839 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -83.172 flat angles C4'-P-C4' energy: -85.775 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -97.912 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: 482 Temperature: 1.300000 Total energy: -1239.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.743009 (E_RNA) where: Base-Base interactions energy: -919.323 where: short stacking energy: -348.457 Base-Backbone interact. energy: -2.332 local terms energy: -339.088222 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -73.692 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -89.255 Dist. restrs. and SS energy: 20.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1243.310015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.310015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.758829 (E_RNA) where: Base-Base interactions energy: -935.985 where: short stacking energy: -351.036 Base-Backbone interact. energy: -0.265 local terms energy: -329.509144 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -95.630 Dist. restrs. and SS energy: 22.449 (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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1615.310995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.310995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.660927 (E_RNA) where: Base-Base interactions energy: -1156.498 where: short stacking energy: -464.503 Base-Backbone interact. energy: 0.502 local terms energy: -467.665507 where: bonds (distance) C4'-P energy: -92.555 bonds (distance) P-C4' energy: -85.813 flat angles C4'-P-C4' energy: -97.491 flat angles P-C4'-P energy: -66.008 tors. eta vs tors. theta energy: -125.799 Dist. restrs. and SS energy: 8.350 (S_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: 483 Temperature: 0.950000 Total energy: -1583.557101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.557101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.292045 (E_RNA) where: Base-Base interactions energy: -1148.222 where: short stacking energy: -462.607 Base-Backbone interact. energy: -1.398 local terms energy: -445.672417 where: bonds (distance) C4'-P energy: -75.428 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -96.668 flat angles P-C4'-P energy: -61.793 tors. eta vs tors. theta energy: -135.424 Dist. restrs. and SS energy: 11.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1561.728166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.728166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.591988 (E_RNA) where: Base-Base interactions energy: -1118.183 where: short stacking energy: -435.579 Base-Backbone interact. energy: -2.405 local terms energy: -448.003894 where: bonds (distance) C4'-P energy: -77.426 bonds (distance) P-C4' energy: -80.074 flat angles C4'-P-C4' energy: -97.423 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -131.890 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1523.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.312140 (E_RNA) where: Base-Base interactions energy: -1126.593 where: short stacking energy: -452.435 Base-Backbone interact. energy: 0.521 local terms energy: -415.240308 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -75.207 flat angles C4'-P-C4' energy: -95.443 flat angles P-C4'-P energy: -63.108 tors. eta vs tors. theta energy: -119.552 Dist. restrs. and SS energy: 17.916 (S_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: 483 Temperature: 1.100000 Total energy: -1445.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.530343 (E_RNA) where: Base-Base interactions energy: -1046.716 where: short stacking energy: -412.514 Base-Backbone interact. energy: -1.461 local terms energy: -404.353401 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -81.084 flat angles C4'-P-C4' energy: -84.829 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -107.759 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1365.191182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.191182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.055440 (E_RNA) where: Base-Base interactions energy: -987.140 where: short stacking energy: -411.313 Base-Backbone interact. energy: -2.774 local terms energy: -407.142030 where: bonds (distance) C4'-P energy: -75.522 bonds (distance) P-C4' energy: -83.598 flat angles C4'-P-C4' energy: -81.423 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -110.213 Dist. restrs. and SS energy: 31.864 (S_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: 483 Temperature: 1.200000 Total energy: -1374.991972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.991972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.872603 (E_RNA) where: Base-Base interactions energy: -1030.638 where: short stacking energy: -410.437 Base-Backbone interact. energy: -1.681 local terms energy: -358.553684 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -81.798 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -112.270 Dist. restrs. and SS energy: 15.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1313.143612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.143612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.628970 (E_RNA) where: Base-Base interactions energy: -956.750 where: short stacking energy: -376.482 Base-Backbone interact. energy: 0.941 local terms energy: -371.819860 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -87.834 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -105.828 Dist. restrs. and SS energy: 14.485 (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: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1256.717749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.717749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.745591 (E_RNA) where: Base-Base interactions energy: -909.109 where: short stacking energy: -351.149 Base-Backbone interact. energy: -1.057 local terms energy: -369.579135 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -87.095 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -88.986 Dist. restrs. and SS energy: 23.028 (S_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: 483 Temperature: 1.350000 Total energy: -1213.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.777563 (E_RNA) where: Base-Base interactions energy: -881.090 where: short stacking energy: -368.223 Base-Backbone interact. energy: -1.016 local terms energy: -355.671563 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -96.608 Dist. restrs. and SS energy: 23.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1626.748568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.748568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.045453 (E_RNA) where: Base-Base interactions energy: -1182.814 where: short stacking energy: -469.796 Base-Backbone interact. energy: -3.766 local terms energy: -446.464722 where: bonds (distance) C4'-P energy: -85.930 bonds (distance) P-C4' energy: -78.558 flat angles C4'-P-C4' energy: -98.366 flat angles P-C4'-P energy: -60.868 tors. eta vs tors. theta energy: -122.743 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1593.018287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.018287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.333276 (E_RNA) where: Base-Base interactions energy: -1142.196 where: short stacking energy: -468.668 Base-Backbone interact. energy: -1.163 local terms energy: -457.973741 where: bonds (distance) C4'-P energy: -81.483 bonds (distance) P-C4' energy: -82.470 flat angles C4'-P-C4' energy: -89.214 flat angles P-C4'-P energy: -66.274 tors. eta vs tors. theta energy: -138.533 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1552.555884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.555884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.537908 (E_RNA) where: Base-Base interactions energy: -1113.424 where: short stacking energy: -460.347 Base-Backbone interact. energy: -1.401 local terms energy: -445.712323 where: bonds (distance) C4'-P energy: -80.389 bonds (distance) P-C4' energy: -86.989 flat angles C4'-P-C4' energy: -92.916 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -129.157 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1516.628421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.628421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.037727 (E_RNA) where: Base-Base interactions energy: -1116.323 where: short stacking energy: -440.919 Base-Backbone interact. energy: -3.080 local terms energy: -410.634793 where: bonds (distance) C4'-P energy: -79.307 bonds (distance) P-C4' energy: -73.998 flat angles C4'-P-C4' energy: -82.752 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -120.123 Dist. restrs. and SS energy: 13.409 (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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1458.333473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.333473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.754361 (E_RNA) where: Base-Base interactions energy: -1064.546 where: short stacking energy: -424.749 Base-Backbone interact. energy: 3.008 local terms energy: -402.216517 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -80.240 flat angles C4'-P-C4' energy: -87.445 flat angles P-C4'-P energy: -56.505 tors. eta vs tors. theta energy: -119.076 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1380.730128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.730128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.909573 (E_RNA) where: Base-Base interactions energy: -995.158 where: short stacking energy: -423.035 Base-Backbone interact. energy: 0.079 local terms energy: -405.830998 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -88.234 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -118.187 Dist. restrs. and SS energy: 20.179 (S_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: 484 Temperature: 1.200000 Total energy: -1359.455867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.455867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.618763 (E_RNA) where: Base-Base interactions energy: -978.741 where: short stacking energy: -398.732 Base-Backbone interact. energy: -0.826 local terms energy: -391.052137 where: bonds (distance) C4'-P energy: -79.451 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -84.688 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -109.726 Dist. restrs. and SS energy: 11.163 (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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1309.195608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.195608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.723040 (E_RNA) where: Base-Base interactions energy: -976.875 where: short stacking energy: -400.644 Base-Backbone interact. energy: -0.128 local terms energy: -349.719677 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -77.470 flat angles P-C4'-P energy: -55.497 tors. eta vs tors. theta energy: -98.807 Dist. restrs. and SS energy: 17.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1287.197287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.197287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.773629 (E_RNA) where: Base-Base interactions energy: -917.520 where: short stacking energy: -375.790 Base-Backbone interact. energy: -1.539 local terms energy: -391.715278 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -85.734 flat angles P-C4'-P energy: -58.056 tors. eta vs tors. theta energy: -110.687 Dist. restrs. and SS energy: 23.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1288.320155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.320155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.408631 (E_RNA) where: Base-Base interactions energy: -938.918 where: short stacking energy: -400.805 Base-Backbone interact. energy: 5.263 local terms energy: -373.753400 where: bonds (distance) C4'-P energy: -68.980 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -109.301 Dist. restrs. and SS energy: 19.088 (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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1611.913120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.913120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.250348 (E_RNA) where: Base-Base interactions energy: -1177.235 where: short stacking energy: -463.985 Base-Backbone interact. energy: 1.933 local terms energy: -440.948227 where: bonds (distance) C4'-P energy: -82.108 bonds (distance) P-C4' energy: -78.478 flat angles C4'-P-C4' energy: -93.669 flat angles P-C4'-P energy: -72.939 tors. eta vs tors. theta energy: -113.754 Dist. restrs. and SS energy: 4.337 (S_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: 485 Temperature: 0.950000 Total energy: -1600.086951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.086951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.420333 (E_RNA) where: Base-Base interactions energy: -1138.180 where: short stacking energy: -453.862 Base-Backbone interact. energy: -0.342 local terms energy: -467.898226 where: bonds (distance) C4'-P energy: -80.001 bonds (distance) P-C4' energy: -89.697 flat angles C4'-P-C4' energy: -98.334 flat angles P-C4'-P energy: -64.792 tors. eta vs tors. theta energy: -135.075 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: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1546.046411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.046411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.983804 (E_RNA) where: Base-Base interactions energy: -1110.185 where: short stacking energy: -448.015 Base-Backbone interact. energy: 0.803 local terms energy: -444.602494 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -103.331 flat angles P-C4'-P energy: -60.445 tors. eta vs tors. theta energy: -130.804 Dist. restrs. and SS energy: 7.937 (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: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1490.032077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.032077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.134494 (E_RNA) where: Base-Base interactions energy: -1065.066 where: short stacking energy: -422.529 Base-Backbone interact. energy: 3.490 local terms energy: -438.558839 where: bonds (distance) C4'-P energy: -74.711 bonds (distance) P-C4' energy: -89.571 flat angles C4'-P-C4' energy: -91.284 flat angles P-C4'-P energy: -67.570 tors. eta vs tors. theta energy: -115.423 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: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1485.860366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.860366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.582331 (E_RNA) where: Base-Base interactions energy: -1067.802 where: short stacking energy: -425.027 Base-Backbone interact. energy: -1.291 local terms energy: -432.489955 where: bonds (distance) C4'-P energy: -74.668 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -98.414 flat angles P-C4'-P energy: -70.385 tors. eta vs tors. theta energy: -118.498 Dist. restrs. and SS energy: 15.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1396.791585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.791585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.857867 (E_RNA) where: Base-Base interactions energy: -1000.023 where: short stacking energy: -407.760 Base-Backbone interact. energy: -0.578 local terms energy: -415.257045 where: bonds (distance) C4'-P energy: -77.990 bonds (distance) P-C4' energy: -76.901 flat angles C4'-P-C4' energy: -89.739 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -119.443 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: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1349.246503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.246503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.571371 (E_RNA) where: Base-Base interactions energy: -987.690 where: short stacking energy: -399.930 Base-Backbone interact. energy: -3.812 local terms energy: -378.069459 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -72.114 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -113.531 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1280.947354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.947354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.444045 (E_RNA) where: Base-Base interactions energy: -938.803 where: short stacking energy: -389.585 Base-Backbone interact. energy: -1.356 local terms energy: -372.285134 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -84.383 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -106.986 Dist. restrs. and SS energy: 31.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1249.569207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.569207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.154842 (E_RNA) where: Base-Base interactions energy: -918.490 where: short stacking energy: -334.332 Base-Backbone interact. energy: -0.976 local terms energy: -343.689219 where: bonds (distance) C4'-P energy: -69.059 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -91.685 Dist. restrs. and SS energy: 13.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1282.481553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.481553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.196173 (E_RNA) where: Base-Base interactions energy: -960.059 where: short stacking energy: -377.277 Base-Backbone interact. energy: -2.788 local terms energy: -335.349304 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -70.693 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -101.250 Dist. restrs. and SS energy: 15.715 (S_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: 486 Temperature: 0.900000 Total energy: -1623.099267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.099267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.933393 (E_RNA) where: Base-Base interactions energy: -1167.689 where: short stacking energy: -441.572 Base-Backbone interact. energy: -2.187 local terms energy: -458.057711 where: bonds (distance) C4'-P energy: -83.733 bonds (distance) P-C4' energy: -86.711 flat angles C4'-P-C4' energy: -95.484 flat angles P-C4'-P energy: -63.469 tors. eta vs tors. theta energy: -128.661 Dist. restrs. and SS energy: 4.834 (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: 486 Temperature: 0.950000 Total energy: -1581.513917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.513917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.364436 (E_RNA) where: Base-Base interactions energy: -1117.772 where: short stacking energy: -458.608 Base-Backbone interact. energy: -4.794 local terms energy: -467.798296 where: bonds (distance) C4'-P energy: -78.311 bonds (distance) P-C4' energy: -90.481 flat angles C4'-P-C4' energy: -96.974 flat angles P-C4'-P energy: -66.446 tors. eta vs tors. theta energy: -135.587 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1530.809382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.809382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.246133 (E_RNA) where: Base-Base interactions energy: -1092.229 where: short stacking energy: -449.446 Base-Backbone interact. energy: -0.121 local terms energy: -445.896708 where: bonds (distance) C4'-P energy: -84.443 bonds (distance) P-C4' energy: -75.904 flat angles C4'-P-C4' energy: -96.120 flat angles P-C4'-P energy: -62.510 tors. eta vs tors. theta energy: -126.919 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1505.644200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.644200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.245137 (E_RNA) where: Base-Base interactions energy: -1097.407 where: short stacking energy: -447.589 Base-Backbone interact. energy: 3.287 local terms energy: -417.124645 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -75.946 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -119.467 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1476.468631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.468631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.189630 (E_RNA) where: Base-Base interactions energy: -1080.593 where: short stacking energy: -445.308 Base-Backbone interact. energy: 0.141 local terms energy: -411.737759 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -89.412 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -124.909 Dist. restrs. and SS energy: 15.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1374.513352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.513352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.674527 (E_RNA) where: Base-Base interactions energy: -992.787 where: short stacking energy: -409.126 Base-Backbone interact. energy: -4.293 local terms energy: -399.594269 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -75.320 flat angles C4'-P-C4' energy: -91.314 flat angles P-C4'-P energy: -61.704 tors. eta vs tors. theta energy: -111.969 Dist. restrs. and SS energy: 22.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1355.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.910226 (E_RNA) where: Base-Base interactions energy: -973.458 where: short stacking energy: -394.331 Base-Backbone interact. energy: -1.887 local terms energy: -394.565599 where: bonds (distance) C4'-P energy: -74.463 bonds (distance) P-C4' energy: -70.317 flat angles C4'-P-C4' energy: -90.026 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -113.497 Dist. restrs. and SS energy: 13.989 (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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1307.668643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.668643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.969608 (E_RNA) where: Base-Base interactions energy: -966.458 where: short stacking energy: -385.034 Base-Backbone interact. energy: 0.989 local terms energy: -360.500304 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -108.191 Dist. restrs. and SS energy: 18.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1301.290859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.290859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.641640 (E_RNA) where: Base-Base interactions energy: -950.925 where: short stacking energy: -381.328 Base-Backbone interact. energy: 0.486 local terms energy: -373.202677 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -99.676 Dist. restrs. and SS energy: 22.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1209.257753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.257753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.141373 (E_RNA) where: Base-Base interactions energy: -886.171 where: short stacking energy: -351.714 Base-Backbone interact. energy: -2.354 local terms energy: -336.616676 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -77.118 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -90.577 Dist. restrs. and SS energy: 15.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1628.310795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.310795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.043178 (E_RNA) where: Base-Base interactions energy: -1169.467 where: short stacking energy: -467.066 Base-Backbone interact. energy: 0.371 local terms energy: -464.947273 where: bonds (distance) C4'-P energy: -82.422 bonds (distance) P-C4' energy: -88.811 flat angles C4'-P-C4' energy: -103.733 flat angles P-C4'-P energy: -67.355 tors. eta vs tors. theta energy: -122.627 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1557.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.448841 (E_RNA) where: Base-Base interactions energy: -1118.551 where: short stacking energy: -452.627 Base-Backbone interact. energy: -0.604 local terms energy: -443.293483 where: bonds (distance) C4'-P energy: -82.803 bonds (distance) P-C4' energy: -83.911 flat angles C4'-P-C4' energy: -93.932 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -124.688 Dist. restrs. and SS energy: 5.047 (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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1540.084634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.084634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.968669 (E_RNA) where: Base-Base interactions energy: -1108.070 where: short stacking energy: -451.258 Base-Backbone interact. energy: 0.553 local terms energy: -443.451980 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -87.427 flat angles C4'-P-C4' energy: -96.192 flat angles P-C4'-P energy: -68.609 tors. eta vs tors. theta energy: -127.341 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1499.656409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.656409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.892242 (E_RNA) where: Base-Base interactions energy: -1091.077 where: short stacking energy: -439.115 Base-Backbone interact. energy: -0.162 local terms energy: -416.652998 where: bonds (distance) C4'-P energy: -74.954 bonds (distance) P-C4' energy: -73.676 flat angles C4'-P-C4' energy: -91.593 flat angles P-C4'-P energy: -54.550 tors. eta vs tors. theta energy: -121.880 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1468.008789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.008789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.962577 (E_RNA) where: Base-Base interactions energy: -1038.019 where: short stacking energy: -410.357 Base-Backbone interact. energy: 1.634 local terms energy: -436.577418 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -81.062 flat angles C4'-P-C4' energy: -96.016 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -124.835 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1410.669452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.669452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.980169 (E_RNA) where: Base-Base interactions energy: -1027.256 where: short stacking energy: -398.674 Base-Backbone interact. energy: -2.059 local terms energy: -395.665093 where: bonds (distance) C4'-P energy: -81.054 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -88.780 flat angles P-C4'-P energy: -52.992 tors. eta vs tors. theta energy: -107.807 Dist. restrs. and SS energy: 14.311 (S_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: 487 Temperature: 1.200000 Total energy: -1357.919696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.919696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.873041 (E_RNA) where: Base-Base interactions energy: -972.126 where: short stacking energy: -379.824 Base-Backbone interact. energy: 1.125 local terms energy: -404.872891 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -98.177 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -109.987 Dist. restrs. and SS energy: 17.953 (S_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: 487 Temperature: 1.250000 Total energy: -1351.656619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.656619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.600706 (E_RNA) where: Base-Base interactions energy: -984.187 where: short stacking energy: -397.581 Base-Backbone interact. energy: -2.944 local terms energy: -381.469713 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -87.281 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -118.937 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1270.941140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.941140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.643901 (E_RNA) where: Base-Base interactions energy: -940.320 where: short stacking energy: -381.247 Base-Backbone interact. energy: 3.964 local terms energy: -368.287985 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -70.339 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -111.131 Dist. restrs. and SS energy: 33.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1211.564968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.564968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.719092 (E_RNA) where: Base-Base interactions energy: -870.155 where: short stacking energy: -340.251 Base-Backbone interact. energy: 0.514 local terms energy: -367.077878 where: bonds (distance) C4'-P energy: -71.793 bonds (distance) P-C4' energy: -74.917 flat angles C4'-P-C4' energy: -82.702 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -89.870 Dist. restrs. and SS energy: 25.154 (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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1631.260774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.260774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.798088 (E_RNA) where: Base-Base interactions energy: -1162.965 where: short stacking energy: -447.738 Base-Backbone interact. energy: -0.391 local terms energy: -471.441977 where: bonds (distance) C4'-P energy: -85.024 bonds (distance) P-C4' energy: -88.404 flat angles C4'-P-C4' energy: -103.687 flat angles P-C4'-P energy: -67.295 tors. eta vs tors. theta energy: -127.032 Dist. restrs. and SS energy: 3.537 (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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1574.558301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.558301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.849673 (E_RNA) where: Base-Base interactions energy: -1129.606 where: short stacking energy: -449.261 Base-Backbone interact. energy: -0.475 local terms energy: -447.768019 where: bonds (distance) C4'-P energy: -81.625 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -99.652 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -120.677 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1538.486192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.486192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.868393 (E_RNA) where: Base-Base interactions energy: -1110.277 where: short stacking energy: -442.386 Base-Backbone interact. energy: 1.180 local terms energy: -440.771997 where: bonds (distance) C4'-P energy: -71.560 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -92.798 flat angles P-C4'-P energy: -71.496 tors. eta vs tors. theta energy: -121.650 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1491.912495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.912495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.196127 (E_RNA) where: Base-Base interactions energy: -1062.383 where: short stacking energy: -435.301 Base-Backbone interact. energy: -1.404 local terms energy: -434.409710 where: bonds (distance) C4'-P energy: -80.421 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -93.455 flat angles P-C4'-P energy: -60.102 tors. eta vs tors. theta energy: -128.170 Dist. restrs. and SS energy: 6.284 (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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1481.507984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.507984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.219322 (E_RNA) where: Base-Base interactions energy: -1078.577 where: short stacking energy: -428.130 Base-Backbone interact. energy: 0.700 local terms energy: -411.342058 where: bonds (distance) C4'-P energy: -73.897 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -62.597 tors. eta vs tors. theta energy: -120.205 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1407.920161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.920161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.735470 (E_RNA) where: Base-Base interactions energy: -1025.467 where: short stacking energy: -417.828 Base-Backbone interact. energy: 3.084 local terms energy: -401.353371 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -80.190 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -114.570 Dist. restrs. and SS energy: 15.815 (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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1333.981199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.981199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.352380 (E_RNA) where: Base-Base interactions energy: -961.028 where: short stacking energy: -389.901 Base-Backbone interact. energy: -1.382 local terms energy: -389.943122 where: bonds (distance) C4'-P energy: -79.014 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -93.572 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -97.960 Dist. restrs. and SS energy: 18.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1339.147749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.147749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.878180 (E_RNA) where: Base-Base interactions energy: -961.896 where: short stacking energy: -388.516 Base-Backbone interact. energy: 2.351 local terms energy: -394.333484 where: bonds (distance) C4'-P energy: -80.051 bonds (distance) P-C4' energy: -75.545 flat angles C4'-P-C4' energy: -74.717 flat angles P-C4'-P energy: -60.009 tors. eta vs tors. theta energy: -104.011 Dist. restrs. and SS energy: 14.730 (S_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: 488 Temperature: 1.300000 Total energy: -1273.522528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.522528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.151012 (E_RNA) where: Base-Base interactions energy: -944.640 where: short stacking energy: -351.388 Base-Backbone interact. energy: -2.153 local terms energy: -351.357808 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -83.557 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -88.870 Dist. restrs. and SS energy: 24.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1184.499715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.499715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.357421 (E_RNA) where: Base-Base interactions energy: -885.281 where: short stacking energy: -341.826 Base-Backbone interact. energy: 1.083 local terms energy: -321.159439 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -67.413 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -90.401 Dist. restrs. and SS energy: 20.858 (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: 489 Temperature: 0.900000 Total energy: -1625.244683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.244683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.573647 (E_RNA) where: Base-Base interactions energy: -1171.305 where: short stacking energy: -457.269 Base-Backbone interact. energy: 0.110 local terms energy: -459.379198 where: bonds (distance) C4'-P energy: -77.199 bonds (distance) P-C4' energy: -92.283 flat angles C4'-P-C4' energy: -103.797 flat angles P-C4'-P energy: -59.799 tors. eta vs tors. theta energy: -126.300 Dist. restrs. and SS energy: 5.329 (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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1578.725439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.725439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.500746 (E_RNA) where: Base-Base interactions energy: -1135.932 where: short stacking energy: -461.847 Base-Backbone interact. energy: -2.260 local terms energy: -453.308011 where: bonds (distance) C4'-P energy: -80.952 bonds (distance) P-C4' energy: -77.353 flat angles C4'-P-C4' energy: -94.929 flat angles P-C4'-P energy: -69.473 tors. eta vs tors. theta energy: -130.601 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1531.225198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.225198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.833352 (E_RNA) where: Base-Base interactions energy: -1100.493 where: short stacking energy: -445.357 Base-Backbone interact. energy: -2.807 local terms energy: -436.532907 where: bonds (distance) C4'-P energy: -72.439 bonds (distance) P-C4' energy: -85.065 flat angles C4'-P-C4' energy: -93.690 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -128.492 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1503.580199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.580199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.021869 (E_RNA) where: Base-Base interactions energy: -1076.228 where: short stacking energy: -450.294 Base-Backbone interact. energy: 8.232 local terms energy: -443.025442 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -86.031 flat angles C4'-P-C4' energy: -94.932 flat angles P-C4'-P energy: -65.501 tors. eta vs tors. theta energy: -126.237 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: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1479.562796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.562796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.839422 (E_RNA) where: Base-Base interactions energy: -1077.287 where: short stacking energy: -438.561 Base-Backbone interact. energy: 3.516 local terms energy: -415.068589 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -81.069 flat angles C4'-P-C4' energy: -86.793 flat angles P-C4'-P energy: -52.725 tors. eta vs tors. theta energy: -128.892 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1383.711774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.711774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.750078 (E_RNA) where: Base-Base interactions energy: -976.165 where: short stacking energy: -391.037 Base-Backbone interact. energy: -1.201 local terms energy: -424.384238 where: bonds (distance) C4'-P energy: -78.106 bonds (distance) P-C4' energy: -85.345 flat angles C4'-P-C4' energy: -92.742 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -110.522 Dist. restrs. and SS energy: 18.038 (S_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: 489 Temperature: 1.200000 Total energy: -1354.476628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.476628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.231686 (E_RNA) where: Base-Base interactions energy: -983.237 where: short stacking energy: -402.859 Base-Backbone interact. energy: -2.225 local terms energy: -379.770176 where: bonds (distance) C4'-P energy: -70.372 bonds (distance) P-C4' energy: -73.122 flat angles C4'-P-C4' energy: -79.974 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -108.296 Dist. restrs. and SS energy: 10.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1327.222793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.222793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.898157 (E_RNA) where: Base-Base interactions energy: -979.746 where: short stacking energy: -402.564 Base-Backbone interact. energy: -1.272 local terms energy: -356.879804 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -65.236 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -105.261 Dist. restrs. and SS energy: 10.675 (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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1260.749884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.112768 (E_RNA) where: Base-Base interactions energy: -910.221 where: short stacking energy: -377.349 Base-Backbone interact. energy: -1.986 local terms energy: -378.905479 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -73.647 flat angles C4'-P-C4' energy: -89.841 flat angles P-C4'-P energy: -60.742 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: 30.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1190.054570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.054570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.464745 (E_RNA) where: Base-Base interactions energy: -865.549 where: short stacking energy: -343.706 Base-Backbone interact. energy: -2.777 local terms energy: -337.139363 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -89.140 Dist. restrs. and SS energy: 15.410 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1623.248410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.248410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.313256 (E_RNA) where: Base-Base interactions energy: -1178.830 where: short stacking energy: -459.992 Base-Backbone interact. energy: -1.073 local terms energy: -447.410200 where: bonds (distance) C4'-P energy: -81.609 bonds (distance) P-C4' energy: -83.163 flat angles C4'-P-C4' energy: -98.806 flat angles P-C4'-P energy: -61.329 tors. eta vs tors. theta energy: -122.504 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1594.547409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.409613 (E_RNA) where: Base-Base interactions energy: -1140.999 where: short stacking energy: -455.927 Base-Backbone interact. energy: 0.521 local terms energy: -466.931837 where: bonds (distance) C4'-P energy: -84.662 bonds (distance) P-C4' energy: -96.948 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -131.229 Dist. restrs. and SS energy: 12.862 (S_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: 490 Temperature: 1.000000 Total energy: -1540.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.926769 (E_RNA) where: Base-Base interactions energy: -1123.301 where: short stacking energy: -424.827 Base-Backbone interact. energy: 1.101 local terms energy: -422.726639 where: bonds (distance) C4'-P energy: -87.770 bonds (distance) P-C4' energy: -83.496 flat angles C4'-P-C4' energy: -78.698 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -119.285 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1499.436049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.436049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.569432 (E_RNA) where: Base-Base interactions energy: -1085.227 where: short stacking energy: -415.651 Base-Backbone interact. energy: 0.083 local terms energy: -423.426015 where: bonds (distance) C4'-P energy: -73.389 bonds (distance) P-C4' energy: -83.043 flat angles C4'-P-C4' energy: -90.145 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -123.095 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1476.017563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.017563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.889018 (E_RNA) where: Base-Base interactions energy: -1080.765 where: short stacking energy: -434.296 Base-Backbone interact. energy: -3.382 local terms energy: -409.742435 where: bonds (distance) C4'-P energy: -73.514 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -91.696 flat angles P-C4'-P energy: -61.874 tors. eta vs tors. theta energy: -118.866 Dist. restrs. and SS energy: 17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1386.440749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.440749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.598268 (E_RNA) where: Base-Base interactions energy: -992.506 where: short stacking energy: -399.021 Base-Backbone interact. energy: -1.695 local terms energy: -407.396763 where: bonds (distance) C4'-P energy: -79.332 bonds (distance) P-C4' energy: -77.970 flat angles C4'-P-C4' energy: -83.736 flat angles P-C4'-P energy: -60.441 tors. eta vs tors. theta energy: -105.919 Dist. restrs. and SS energy: 15.158 (S_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: 490 Temperature: 1.200000 Total energy: -1364.498120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.498120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.199147 (E_RNA) where: Base-Base interactions energy: -967.941 where: short stacking energy: -398.902 Base-Backbone interact. energy: -1.266 local terms energy: -408.992024 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -85.291 flat angles C4'-P-C4' energy: -87.022 flat angles P-C4'-P energy: -58.147 tors. eta vs tors. theta energy: -115.929 Dist. restrs. and SS energy: 13.701 (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: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1302.693336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.693336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.508821 (E_RNA) where: Base-Base interactions energy: -950.089 where: short stacking energy: -371.602 Base-Backbone interact. energy: 3.991 local terms energy: -363.411011 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -79.949 flat angles C4'-P-C4' energy: -82.267 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -96.362 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1239.395340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.395340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.627063 (E_RNA) where: Base-Base interactions energy: -914.796 where: short stacking energy: -366.341 Base-Backbone interact. energy: 0.301 local terms energy: -347.131768 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -93.521 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -93.694 Dist. restrs. and SS energy: 22.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1178.327426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.327426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.134158 (E_RNA) where: Base-Base interactions energy: -870.342 where: short stacking energy: -348.027 Base-Backbone interact. energy: -0.903 local terms energy: -325.888875 where: bonds (distance) C4'-P energy: -76.795 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -84.698 Dist. restrs. and SS energy: 18.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1649.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.196679 (E_RNA) where: Base-Base interactions energy: -1176.351 where: short stacking energy: -485.700 Base-Backbone interact. energy: 0.413 local terms energy: -478.258674 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -95.029 flat angles C4'-P-C4' energy: -101.400 flat angles P-C4'-P energy: -66.284 tors. eta vs tors. theta energy: -131.059 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1581.489945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.489945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.829928 (E_RNA) where: Base-Base interactions energy: -1134.381 where: short stacking energy: -462.558 Base-Backbone interact. energy: 1.414 local terms energy: -457.862240 where: bonds (distance) C4'-P energy: -77.880 bonds (distance) P-C4' energy: -85.448 flat angles C4'-P-C4' energy: -97.535 flat angles P-C4'-P energy: -67.580 tors. eta vs tors. theta energy: -129.419 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1555.734927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.734927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.488051 (E_RNA) where: Base-Base interactions energy: -1108.549 where: short stacking energy: -439.076 Base-Backbone interact. energy: -1.168 local terms energy: -448.770732 where: bonds (distance) C4'-P energy: -83.303 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -98.438 flat angles P-C4'-P energy: -66.047 tors. eta vs tors. theta energy: -121.948 Dist. restrs. and SS energy: 2.753 (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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1502.652625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.652625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.850503 (E_RNA) where: Base-Base interactions energy: -1087.027 where: short stacking energy: -439.473 Base-Backbone interact. energy: 2.049 local terms energy: -429.872294 where: bonds (distance) C4'-P energy: -70.723 bonds (distance) P-C4' energy: -82.147 flat angles C4'-P-C4' energy: -96.639 flat angles P-C4'-P energy: -60.930 tors. eta vs tors. theta energy: -119.433 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1475.144543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.144543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.047550 (E_RNA) where: Base-Base interactions energy: -1052.826 where: short stacking energy: -425.264 Base-Backbone interact. energy: 1.851 local terms energy: -432.072692 where: bonds (distance) C4'-P energy: -67.736 bonds (distance) P-C4' energy: -89.182 flat angles C4'-P-C4' energy: -88.854 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -127.155 Dist. restrs. and SS energy: 7.903 (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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1390.325203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.325203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.471558 (E_RNA) where: Base-Base interactions energy: -1008.232 where: short stacking energy: -413.803 Base-Backbone interact. energy: 1.674 local terms energy: -402.913825 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -88.339 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -111.383 Dist. restrs. and SS energy: 19.146 (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: 491 Temperature: 1.200000 Total energy: -1358.332705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.332705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.573366 (E_RNA) where: Base-Base interactions energy: -1003.974 where: short stacking energy: -410.956 Base-Backbone interact. energy: 1.699 local terms energy: -376.298140 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -82.677 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -110.989 Dist. restrs. and SS energy: 20.241 (S_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: 491 Temperature: 1.250000 Total energy: -1364.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.782951 (E_RNA) where: Base-Base interactions energy: -980.028 where: short stacking energy: -375.680 Base-Backbone interact. energy: 0.680 local terms energy: -404.435224 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -70.730 flat angles C4'-P-C4' energy: -97.896 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -107.440 Dist. restrs. and SS energy: 19.338 (S_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: 491 Temperature: 1.300000 Total energy: -1215.449938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.449938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.912639 (E_RNA) where: Base-Base interactions energy: -894.372 where: short stacking energy: -343.748 Base-Backbone interact. energy: 0.746 local terms energy: -351.286548 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: 29.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1186.568702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.568702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.064396 (E_RNA) where: Base-Base interactions energy: -865.175 where: short stacking energy: -332.750 Base-Backbone interact. energy: 10.721 local terms energy: -354.610630 where: bonds (distance) C4'-P energy: -79.580 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -102.274 Dist. restrs. and SS energy: 22.496 (S_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: 492 Temperature: 0.900000 Total energy: -1633.022101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.022101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.679260 (E_RNA) where: Base-Base interactions energy: -1182.070 where: short stacking energy: -469.174 Base-Backbone interact. energy: -2.564 local terms energy: -454.044604 where: bonds (distance) C4'-P energy: -75.421 bonds (distance) P-C4' energy: -75.599 flat angles C4'-P-C4' energy: -109.980 flat angles P-C4'-P energy: -63.584 tors. eta vs tors. theta energy: -129.460 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: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1579.946590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.946590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.600860 (E_RNA) where: Base-Base interactions energy: -1123.999 where: short stacking energy: -456.143 Base-Backbone interact. energy: -1.296 local terms energy: -462.305793 where: bonds (distance) C4'-P energy: -86.516 bonds (distance) P-C4' energy: -85.592 flat angles C4'-P-C4' energy: -97.522 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -126.086 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1512.333686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.333686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.896164 (E_RNA) where: Base-Base interactions energy: -1127.853 where: short stacking energy: -429.887 Base-Backbone interact. energy: -1.968 local terms energy: -398.075599 where: bonds (distance) C4'-P energy: -68.721 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -84.788 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -119.276 Dist. restrs. and SS energy: 15.562 (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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1526.879585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.879585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.138151 (E_RNA) where: Base-Base interactions energy: -1111.287 where: short stacking energy: -436.936 Base-Backbone interact. energy: -1.567 local terms energy: -416.284065 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -70.390 flat angles C4'-P-C4' energy: -90.566 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -124.704 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1476.245534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.245534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.011244 (E_RNA) where: Base-Base interactions energy: -1075.291 where: short stacking energy: -425.500 Base-Backbone interact. energy: 0.314 local terms energy: -405.033795 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -82.679 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -117.809 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1440.289284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.289284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.540230 (E_RNA) where: Base-Base interactions energy: -1015.940 where: short stacking energy: -420.048 Base-Backbone interact. energy: -1.854 local terms energy: -430.746859 where: bonds (distance) C4'-P energy: -68.928 bonds (distance) P-C4' energy: -80.902 flat angles C4'-P-C4' energy: -96.989 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -122.047 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1381.518308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.518308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.469142 (E_RNA) where: Base-Base interactions energy: -994.704 where: short stacking energy: -402.987 Base-Backbone interact. energy: -1.302 local terms energy: -403.463202 where: bonds (distance) C4'-P energy: -74.098 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -90.116 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -116.783 Dist. restrs. and SS energy: 17.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1302.368376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.368376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.749858 (E_RNA) where: Base-Base interactions energy: -929.836 where: short stacking energy: -371.962 Base-Backbone interact. energy: -2.606 local terms energy: -388.307611 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -78.451 flat angles C4'-P-C4' energy: -86.715 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -108.225 Dist. restrs. and SS energy: 18.381 (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: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1207.587940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.587940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.448934 (E_RNA) where: Base-Base interactions energy: -883.128 where: short stacking energy: -341.766 Base-Backbone interact. energy: -2.283 local terms energy: -339.037587 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -68.476 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -95.248 Dist. restrs. and SS energy: 16.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1203.730150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.730150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.256284 (E_RNA) where: Base-Base interactions energy: -874.170 where: short stacking energy: -351.299 Base-Backbone interact. energy: -2.944 local terms energy: -357.141478 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -102.167 Dist. restrs. and SS energy: 30.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1625.834186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.834186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.741409 (E_RNA) where: Base-Base interactions energy: -1167.957 where: short stacking energy: -464.355 Base-Backbone interact. energy: -0.989 local terms energy: -467.795530 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -85.906 flat angles C4'-P-C4' energy: -98.813 flat angles P-C4'-P energy: -67.065 tors. eta vs tors. theta energy: -126.066 Dist. restrs. and SS energy: 10.907 (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: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1608.642503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.642503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.594179 (E_RNA) where: Base-Base interactions energy: -1139.084 where: short stacking energy: -467.561 Base-Backbone interact. energy: -1.028 local terms energy: -476.482230 where: bonds (distance) C4'-P energy: -84.910 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -100.860 flat angles P-C4'-P energy: -72.779 tors. eta vs tors. theta energy: -126.772 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1526.207041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.207041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.024685 (E_RNA) where: Base-Base interactions energy: -1112.667 where: short stacking energy: -445.415 Base-Backbone interact. energy: -2.304 local terms energy: -422.053907 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -73.236 flat angles C4'-P-C4' energy: -90.893 flat angles P-C4'-P energy: -64.121 tors. eta vs tors. theta energy: -120.282 Dist. restrs. and SS energy: 10.818 (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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1530.704979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.704979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.855040 (E_RNA) where: Base-Base interactions energy: -1103.907 where: short stacking energy: -433.979 Base-Backbone interact. energy: 0.565 local terms energy: -430.513650 where: bonds (distance) C4'-P energy: -81.038 bonds (distance) P-C4' energy: -75.534 flat angles C4'-P-C4' energy: -87.307 flat angles P-C4'-P energy: -57.206 tors. eta vs tors. theta energy: -129.428 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1470.304691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.304691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.022545 (E_RNA) where: Base-Base interactions energy: -1046.101 where: short stacking energy: -415.283 Base-Backbone interact. energy: -0.864 local terms energy: -433.057596 where: bonds (distance) C4'-P energy: -74.529 bonds (distance) P-C4' energy: -76.650 flat angles C4'-P-C4' energy: -92.045 flat angles P-C4'-P energy: -63.682 tors. eta vs tors. theta energy: -126.152 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1419.155501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.155501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.010036 (E_RNA) where: Base-Base interactions energy: -1011.733 where: short stacking energy: -411.322 Base-Backbone interact. energy: 0.143 local terms energy: -425.420057 where: bonds (distance) C4'-P energy: -77.920 bonds (distance) P-C4' energy: -85.804 flat angles C4'-P-C4' energy: -82.136 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -117.646 Dist. restrs. and SS energy: 17.855 (S_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: 493 Temperature: 1.200000 Total energy: -1400.144942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.144942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.810425 (E_RNA) where: Base-Base interactions energy: -1020.164 where: short stacking energy: -409.514 Base-Backbone interact. energy: -1.011 local terms energy: -397.634676 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -94.566 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -111.801 Dist. restrs. and SS energy: 18.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1296.643429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.643429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.413324 (E_RNA) where: Base-Base interactions energy: -967.526 where: short stacking energy: -358.772 Base-Backbone interact. energy: 1.210 local terms energy: -351.097103 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -97.231 Dist. restrs. and SS energy: 20.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1191.493039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.493039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.831430 (E_RNA) where: Base-Base interactions energy: -873.736 where: short stacking energy: -326.054 Base-Backbone interact. energy: 0.104 local terms energy: -336.199524 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -85.247 Dist. restrs. and SS energy: 18.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1190.599464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.834444 (E_RNA) where: Base-Base interactions energy: -875.578 where: short stacking energy: -331.769 Base-Backbone interact. energy: 4.394 local terms energy: -342.650072 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -66.398 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: 23.235 (S_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: 494 Temperature: 0.900000 Total energy: -1632.481251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.481251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.673429 (E_RNA) where: Base-Base interactions energy: -1183.604 where: short stacking energy: -460.780 Base-Backbone interact. energy: -2.069 local terms energy: -453.000648 where: bonds (distance) C4'-P energy: -86.915 bonds (distance) P-C4' energy: -81.018 flat angles C4'-P-C4' energy: -101.239 flat angles P-C4'-P energy: -57.590 tors. eta vs tors. theta energy: -126.239 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1575.359599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.311511 (E_RNA) where: Base-Base interactions energy: -1137.886 where: short stacking energy: -455.749 Base-Backbone interact. energy: 0.799 local terms energy: -449.225057 where: bonds (distance) C4'-P energy: -83.937 bonds (distance) P-C4' energy: -77.753 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -67.781 tors. eta vs tors. theta energy: -130.179 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: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1567.014663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.014663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.128081 (E_RNA) where: Base-Base interactions energy: -1122.965 where: short stacking energy: -456.021 Base-Backbone interact. energy: -3.443 local terms energy: -444.719829 where: bonds (distance) C4'-P energy: -74.678 bonds (distance) P-C4' energy: -93.025 flat angles C4'-P-C4' energy: -88.537 flat angles P-C4'-P energy: -68.438 tors. eta vs tors. theta energy: -120.041 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1503.508450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.508450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.181812 (E_RNA) where: Base-Base interactions energy: -1104.654 where: short stacking energy: -435.756 Base-Backbone interact. energy: -0.265 local terms energy: -408.263261 where: bonds (distance) C4'-P energy: -77.971 bonds (distance) P-C4' energy: -69.158 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -57.055 tors. eta vs tors. theta energy: -120.609 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1502.566477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.566477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.651022 (E_RNA) where: Base-Base interactions energy: -1078.455 where: short stacking energy: -434.868 Base-Backbone interact. energy: -0.160 local terms energy: -434.035128 where: bonds (distance) C4'-P energy: -85.085 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -86.074 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -126.954 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1411.481012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.906932 (E_RNA) where: Base-Base interactions energy: -995.475 where: short stacking energy: -417.795 Base-Backbone interact. energy: -2.775 local terms energy: -426.657870 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -81.131 flat angles C4'-P-C4' energy: -93.792 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -124.339 Dist. restrs. and SS energy: 13.426 (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: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1399.800604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.800604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.665317 (E_RNA) where: Base-Base interactions energy: -1025.366 where: short stacking energy: -407.774 Base-Backbone interact. energy: -0.481 local terms energy: -379.818636 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -117.125 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: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1351.800597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.800597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.993508 (E_RNA) where: Base-Base interactions energy: -1004.905 where: short stacking energy: -388.162 Base-Backbone interact. energy: 3.758 local terms energy: -366.846497 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -65.226 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -112.710 Dist. restrs. and SS energy: 16.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1292.177713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.177713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.502870 (E_RNA) where: Base-Base interactions energy: -942.128 where: short stacking energy: -375.861 Base-Backbone interact. energy: -0.688 local terms energy: -367.686060 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -73.833 flat angles C4'-P-C4' energy: -87.862 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -104.468 Dist. restrs. and SS energy: 18.325 (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: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1205.432194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.432194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.909019 (E_RNA) where: Base-Base interactions energy: -876.743 where: short stacking energy: -348.196 Base-Backbone interact. energy: -1.224 local terms energy: -350.942121 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: 23.477 (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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1642.212466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.212466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.750538 (E_RNA) where: Base-Base interactions energy: -1171.783 where: short stacking energy: -458.293 Base-Backbone interact. energy: -1.609 local terms energy: -475.358196 where: bonds (distance) C4'-P energy: -86.799 bonds (distance) P-C4' energy: -81.908 flat angles C4'-P-C4' energy: -105.427 flat angles P-C4'-P energy: -70.858 tors. eta vs tors. theta energy: -130.367 Dist. restrs. and SS energy: 6.538 (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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1583.570264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.570264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.319370 (E_RNA) where: Base-Base interactions energy: -1125.911 where: short stacking energy: -448.169 Base-Backbone interact. energy: -1.434 local terms energy: -461.974938 where: bonds (distance) C4'-P energy: -79.514 bonds (distance) P-C4' energy: -96.413 flat angles C4'-P-C4' energy: -88.864 flat angles P-C4'-P energy: -72.045 tors. eta vs tors. theta energy: -125.139 Dist. restrs. and SS energy: 5.749 (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: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1547.086055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.086055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.562669 (E_RNA) where: Base-Base interactions energy: -1111.289 where: short stacking energy: -445.719 Base-Backbone interact. energy: -1.531 local terms energy: -446.742646 where: bonds (distance) C4'-P energy: -86.192 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -96.130 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -130.864 Dist. restrs. and SS energy: 12.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1503.610989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.610989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.714924 (E_RNA) where: Base-Base interactions energy: -1108.507 where: short stacking energy: -442.736 Base-Backbone interact. energy: 5.809 local terms energy: -413.016573 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -74.128 flat angles C4'-P-C4' energy: -97.394 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -115.514 Dist. restrs. and SS energy: 12.104 (S_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: 495 Temperature: 1.100000 Total energy: -1495.897533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.897533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.197889 (E_RNA) where: Base-Base interactions energy: -1075.773 where: short stacking energy: -439.577 Base-Backbone interact. energy: 5.318 local terms energy: -431.742726 where: bonds (distance) C4'-P energy: -81.554 bonds (distance) P-C4' energy: -74.158 flat angles C4'-P-C4' energy: -82.252 flat angles P-C4'-P energy: -62.650 tors. eta vs tors. theta energy: -131.129 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: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1442.604446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.604446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.213122 (E_RNA) where: Base-Base interactions energy: -1038.667 where: short stacking energy: -436.337 Base-Backbone interact. energy: -1.619 local terms energy: -418.927576 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -62.620 tors. eta vs tors. theta energy: -131.552 Dist. restrs. and SS energy: 16.609 (S_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: 495 Temperature: 1.200000 Total energy: -1385.811437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.811437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.224663 (E_RNA) where: Base-Base interactions energy: -985.190 where: short stacking energy: -395.994 Base-Backbone interact. energy: -0.876 local terms energy: -415.158656 where: bonds (distance) C4'-P energy: -81.970 bonds (distance) P-C4' energy: -77.324 flat angles C4'-P-C4' energy: -94.353 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -105.759 Dist. restrs. and SS energy: 15.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1299.696814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.696814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.516402 (E_RNA) where: Base-Base interactions energy: -931.864 where: short stacking energy: -367.129 Base-Backbone interact. energy: -3.453 local terms energy: -378.200132 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -72.361 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -99.693 Dist. restrs. and SS energy: 13.820 (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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1274.066083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.245499 (E_RNA) where: Base-Base interactions energy: -897.851 where: short stacking energy: -350.644 Base-Backbone interact. energy: 0.571 local terms energy: -392.965243 where: bonds (distance) C4'-P energy: -72.390 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -87.518 flat angles P-C4'-P energy: -64.577 tors. eta vs tors. theta energy: -92.463 Dist. restrs. and SS energy: 16.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1192.721418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.721418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.216006 (E_RNA) where: Base-Base interactions energy: -896.117 where: short stacking energy: -330.720 Base-Backbone interact. energy: 7.224 local terms energy: -323.322580 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -91.701 Dist. restrs. and SS energy: 19.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1623.141272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.141272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.478819 (E_RNA) where: Base-Base interactions energy: -1170.616 where: short stacking energy: -463.564 Base-Backbone interact. energy: -2.088 local terms energy: -452.774345 where: bonds (distance) C4'-P energy: -78.409 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -98.192 flat angles P-C4'-P energy: -75.466 tors. eta vs tors. theta energy: -123.330 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1609.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.757893 (E_RNA) where: Base-Base interactions energy: -1162.281 where: short stacking energy: -456.114 Base-Backbone interact. energy: -1.862 local terms energy: -452.614947 where: bonds (distance) C4'-P energy: -80.054 bonds (distance) P-C4' energy: -85.098 flat angles C4'-P-C4' energy: -104.249 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -120.136 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1545.588217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.588217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.880132 (E_RNA) where: Base-Base interactions energy: -1111.304 where: short stacking energy: -462.600 Base-Backbone interact. energy: 0.789 local terms energy: -449.364278 where: bonds (distance) C4'-P energy: -89.961 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -98.192 flat angles P-C4'-P energy: -67.359 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: 14.292 (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: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1497.443257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.443257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.811190 (E_RNA) where: Base-Base interactions energy: -1079.171 where: short stacking energy: -438.394 Base-Backbone interact. energy: -2.004 local terms energy: -425.636226 where: bonds (distance) C4'-P energy: -84.478 bonds (distance) P-C4' energy: -80.927 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -113.846 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1498.755722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.755722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.621165 (E_RNA) where: Base-Base interactions energy: -1056.777 where: short stacking energy: -435.360 Base-Backbone interact. energy: -0.254 local terms energy: -452.589358 where: bonds (distance) C4'-P energy: -76.818 bonds (distance) P-C4' energy: -88.267 flat angles C4'-P-C4' energy: -97.524 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -131.488 Dist. restrs. and SS energy: 10.865 (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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1453.798343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.798343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.099467 (E_RNA) where: Base-Base interactions energy: -1053.814 where: short stacking energy: -444.910 Base-Backbone interact. energy: -1.705 local terms energy: -414.580823 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -86.029 flat angles P-C4'-P energy: -63.388 tors. eta vs tors. theta energy: -123.296 Dist. restrs. and SS energy: 16.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1384.133019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.133019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.172910 (E_RNA) where: Base-Base interactions energy: -999.911 where: short stacking energy: -413.684 Base-Backbone interact. energy: 2.589 local terms energy: -409.850356 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -89.676 flat angles P-C4'-P energy: -64.878 tors. eta vs tors. theta energy: -121.217 Dist. restrs. and SS energy: 23.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1318.796550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.796550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.023549 (E_RNA) where: Base-Base interactions energy: -971.801 where: short stacking energy: -406.741 Base-Backbone interact. energy: 0.292 local terms energy: -367.514567 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -72.048 flat angles C4'-P-C4' energy: -85.726 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -101.972 Dist. restrs. and SS energy: 20.227 (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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1262.477248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.477248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.800357 (E_RNA) where: Base-Base interactions energy: -949.642 where: short stacking energy: -370.338 Base-Backbone interact. energy: -1.640 local terms energy: -328.518532 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -107.330 Dist. restrs. and SS energy: 17.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1215.976945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.976945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.136771 (E_RNA) where: Base-Base interactions energy: -908.608 where: short stacking energy: -349.697 Base-Backbone interact. energy: 2.340 local terms energy: -321.868416 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -94.842 Dist. restrs. and SS energy: 12.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1607.639400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.639400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.146291 (E_RNA) where: Base-Base interactions energy: -1150.011 where: short stacking energy: -451.506 Base-Backbone interact. energy: -2.253 local terms energy: -457.881964 where: bonds (distance) C4'-P energy: -81.979 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -100.424 flat angles P-C4'-P energy: -58.748 tors. eta vs tors. theta energy: -126.258 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1599.878115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.878115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.840278 (E_RNA) where: Base-Base interactions energy: -1127.062 where: short stacking energy: -455.219 Base-Backbone interact. energy: -0.839 local terms energy: -477.939284 where: bonds (distance) C4'-P energy: -92.597 bonds (distance) P-C4' energy: -91.238 flat angles C4'-P-C4' energy: -97.954 flat angles P-C4'-P energy: -74.883 tors. eta vs tors. theta energy: -121.267 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1548.861483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.861483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.735475 (E_RNA) where: Base-Base interactions energy: -1122.638 where: short stacking energy: -458.183 Base-Backbone interact. energy: 2.806 local terms energy: -441.903053 where: bonds (distance) C4'-P energy: -79.480 bonds (distance) P-C4' energy: -80.111 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -120.501 Dist. restrs. and SS energy: 12.874 (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: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1538.712608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.712608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.000127 (E_RNA) where: Base-Base interactions energy: -1106.935 where: short stacking energy: -461.111 Base-Backbone interact. energy: -1.831 local terms energy: -439.233916 where: bonds (distance) C4'-P energy: -76.087 bonds (distance) P-C4' energy: -81.912 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -130.419 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1476.533049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.533049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.075381 (E_RNA) where: Base-Base interactions energy: -1081.989 where: short stacking energy: -432.315 Base-Backbone interact. energy: 0.756 local terms energy: -404.842278 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -69.794 flat angles C4'-P-C4' energy: -84.977 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -123.772 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1461.509972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.509972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.956489 (E_RNA) where: Base-Base interactions energy: -1050.124 where: short stacking energy: -429.404 Base-Backbone interact. energy: -3.630 local terms energy: -426.202964 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -81.791 flat angles C4'-P-C4' energy: -93.509 flat angles P-C4'-P energy: -68.591 tors. eta vs tors. theta energy: -123.300 Dist. restrs. and SS energy: 18.447 (S_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: 497 Temperature: 1.200000 Total energy: -1417.096696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.096696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.561019 (E_RNA) where: Base-Base interactions energy: -1036.145 where: short stacking energy: -419.288 Base-Backbone interact. energy: -1.748 local terms energy: -396.668393 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -87.286 flat angles P-C4'-P energy: -57.400 tors. eta vs tors. theta energy: -116.274 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1317.642699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.642699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.139323 (E_RNA) where: Base-Base interactions energy: -959.382 where: short stacking energy: -391.182 Base-Backbone interact. energy: -2.437 local terms energy: -377.321020 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -78.075 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -110.675 Dist. restrs. and SS energy: 21.497 (S_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: 497 Temperature: 1.300000 Total energy: -1271.651406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.651406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.396922 (E_RNA) where: Base-Base interactions energy: -970.916 where: short stacking energy: -374.298 Base-Backbone interact. energy: 6.155 local terms energy: -341.635678 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -83.419 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -96.593 Dist. restrs. and SS energy: 34.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1196.472032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.472032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.147320 (E_RNA) where: Base-Base interactions energy: -890.805 where: short stacking energy: -345.922 Base-Backbone interact. energy: -0.601 local terms energy: -325.740698 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -84.294 Dist. restrs. and SS energy: 20.675 (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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1640.875337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.875337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.082888 (E_RNA) where: Base-Base interactions energy: -1188.449 where: short stacking energy: -476.603 Base-Backbone interact. energy: -2.030 local terms energy: -457.603862 where: bonds (distance) C4'-P energy: -91.265 bonds (distance) P-C4' energy: -81.324 flat angles C4'-P-C4' energy: -97.400 flat angles P-C4'-P energy: -64.338 tors. eta vs tors. theta energy: -123.277 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1583.359000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.359000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.350167 (E_RNA) where: Base-Base interactions energy: -1136.666 where: short stacking energy: -436.552 Base-Backbone interact. energy: -0.529 local terms energy: -450.154734 where: bonds (distance) C4'-P energy: -87.368 bonds (distance) P-C4' energy: -79.032 flat angles C4'-P-C4' energy: -93.702 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -115.530 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1519.220438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.220438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.039855 (E_RNA) where: Base-Base interactions energy: -1093.231 where: short stacking energy: -458.198 Base-Backbone interact. energy: 0.639 local terms energy: -435.447977 where: bonds (distance) C4'-P energy: -74.753 bonds (distance) P-C4' energy: -82.213 flat angles C4'-P-C4' energy: -94.607 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -121.485 Dist. restrs. and SS energy: 8.819 (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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1532.493051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.493051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.137135 (E_RNA) where: Base-Base interactions energy: -1105.705 where: short stacking energy: -449.512 Base-Backbone interact. energy: 0.623 local terms energy: -441.055521 where: bonds (distance) C4'-P energy: -86.782 bonds (distance) P-C4' energy: -81.653 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -59.312 tors. eta vs tors. theta energy: -127.054 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1462.063881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.063881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.446572 (E_RNA) where: Base-Base interactions energy: -1041.097 where: short stacking energy: -411.963 Base-Backbone interact. energy: -0.373 local terms energy: -429.976611 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -79.526 flat angles C4'-P-C4' energy: -86.881 flat angles P-C4'-P energy: -56.813 tors. eta vs tors. theta energy: -123.980 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1427.354420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.354420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.985577 (E_RNA) where: Base-Base interactions energy: -1040.977 where: short stacking energy: -411.008 Base-Backbone interact. energy: 0.462 local terms energy: -397.469891 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -92.407 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -119.442 Dist. restrs. and SS energy: 10.631 (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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1351.677460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.677460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.502586 (E_RNA) where: Base-Base interactions energy: -964.898 where: short stacking energy: -383.414 Base-Backbone interact. energy: -0.006 local terms energy: -397.598679 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -76.943 flat angles C4'-P-C4' energy: -92.448 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -103.975 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1314.382253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.382253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.104034 (E_RNA) where: Base-Base interactions energy: -963.344 where: short stacking energy: -389.165 Base-Backbone interact. energy: -2.074 local terms energy: -365.686007 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -76.307 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -108.151 Dist. restrs. and SS energy: 16.722 (S_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: 498 Temperature: 1.300000 Total energy: -1270.631838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.631838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.853280 (E_RNA) where: Base-Base interactions energy: -925.940 where: short stacking energy: -370.597 Base-Backbone interact. energy: -2.470 local terms energy: -370.442553 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -77.602 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -93.561 Dist. restrs. and SS energy: 28.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1253.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.735715 (E_RNA) where: Base-Base interactions energy: -939.391 where: short stacking energy: -349.426 Base-Backbone interact. energy: 0.612 local terms energy: -326.956610 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -80.105 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -94.434 Dist. restrs. and SS energy: 11.744 (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/R1203-2D-ed4bd21a_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1625.342036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.342036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.538787 (E_RNA) where: Base-Base interactions energy: -1177.804 where: short stacking energy: -458.389 Base-Backbone interact. energy: 1.293 local terms energy: -458.027281 where: bonds (distance) C4'-P energy: -76.489 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -91.442 flat angles P-C4'-P energy: -75.418 tors. eta vs tors. theta energy: -130.978 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1574.146941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.146941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.058145 (E_RNA) where: Base-Base interactions energy: -1145.601 where: short stacking energy: -456.264 Base-Backbone interact. energy: -1.291 local terms energy: -434.165711 where: bonds (distance) C4'-P energy: -86.669 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -92.136 flat angles P-C4'-P energy: -56.074 tors. eta vs tors. theta energy: -118.982 Dist. restrs. and SS energy: 6.911 (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: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1541.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.430294 (E_RNA) where: Base-Base interactions energy: -1110.378 where: short stacking energy: -449.031 Base-Backbone interact. energy: -1.733 local terms energy: -437.318777 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -94.870 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -126.084 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1519.150881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.430320 (E_RNA) where: Base-Base interactions energy: -1068.483 where: short stacking energy: -428.525 Base-Backbone interact. energy: -2.597 local terms energy: -457.350180 where: bonds (distance) C4'-P energy: -78.067 bonds (distance) P-C4' energy: -86.945 flat angles C4'-P-C4' energy: -99.243 flat angles P-C4'-P energy: -68.452 tors. eta vs tors. theta energy: -124.642 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1452.427437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.427437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.742646 (E_RNA) where: Base-Base interactions energy: -1053.663 where: short stacking energy: -427.347 Base-Backbone interact. energy: -0.554 local terms energy: -413.525852 where: bonds (distance) C4'-P energy: -76.657 bonds (distance) P-C4' energy: -79.737 flat angles C4'-P-C4' energy: -91.743 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -114.443 Dist. restrs. and SS energy: 15.315 (S_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: 499 Temperature: 1.150000 Total energy: -1421.785114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.785114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.645635 (E_RNA) where: Base-Base interactions energy: -1028.333 where: short stacking energy: -427.810 Base-Backbone interact. energy: 0.852 local terms energy: -408.164968 where: bonds (distance) C4'-P energy: -73.658 bonds (distance) P-C4' energy: -78.512 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -112.224 Dist. restrs. and SS energy: 13.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1358.915657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.915657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.796594 (E_RNA) where: Base-Base interactions energy: -978.010 where: short stacking energy: -379.244 Base-Backbone interact. energy: -4.430 local terms energy: -387.356753 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -88.280 flat angles C4'-P-C4' energy: -92.649 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -96.603 Dist. restrs. and SS energy: 10.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1279.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.156921 (E_RNA) where: Base-Base interactions energy: -929.034 where: short stacking energy: -381.354 Base-Backbone interact. energy: -1.020 local terms energy: -374.103235 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -81.152 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -103.760 Dist. restrs. and SS energy: 24.383 (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: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1299.439179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.836018 (E_RNA) where: Base-Base interactions energy: -956.991 where: short stacking energy: -383.615 Base-Backbone interact. energy: -1.130 local terms energy: -359.715347 where: bonds (distance) C4'-P energy: -73.264 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -78.206 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -104.197 Dist. restrs. and SS energy: 18.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1262.200989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.200989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.115085 (E_RNA) where: Base-Base interactions energy: -962.001 where: short stacking energy: -381.484 Base-Backbone interact. energy: 4.484 local terms energy: -318.598624 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -106.617 Dist. restrs. and SS energy: 13.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)